NP-MRD: Showing NP-Card for Cyanazine (NP0339555)

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Record Information

Version

2.0

Created at

2024-09-11 22:25:23 UTC

Updated at

2024-09-11 22:25:23 UTC

NP-MRD ID

NP0339555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanazine

Description

Cyanazine was first documented in 1988 (PMID: 3381593).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304032007322D          

 16 16  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  3  0  0  0  0
 12  4  1  4  0  0  0
 12  7  2  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN=C1NC(NC(C)(C)C#N)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
MZZBPDKVEFVLFF-UHFFFAOYSA-N

> <FORMULA>
C9H13ClN6

> <MOLECULAR_WEIGHT>
240.693

> <EXACT_MASS>
240.089022153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.15326775169811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.135660858666667

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.677399591769653

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.928458631852685

> <JCHEM_PKA_STRONGEST_BASIC>
3.2023422403760224

> <JCHEM_POLAR_SURFACE_AREA>
84.92999999999999

> <JCHEM_REFRACTIVITY>
61.7485

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
payze

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   11  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    1   12                                                       
CONECT    5    9   11                                                       
CONECT    6   10   13   14                                                  
CONECT    7   12   13   15                                                  
CONECT    8   14   15   16                                                  
CONECT    9    2    3    5   16                                             
CONECT   10    6                                                            
CONECT   11    5                                                            
CONECT   12    4    7                                                       
CONECT   13    6    7                                                       
CONECT   14    6    8                                                       
CONECT   15    7    8                                                       
CONECT   16    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Value	Source
2-([4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile	ChEBI
2-[[4-Chloro-6-(ethylamino)-S-triazin-2-yl]amino]-2-methylpropionitrile	ChEBI
2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamine-1,3,5-triazine	ChEBI
2-Chloro-4-(1-cyano-1-methylethylamino)-6-ethylamino-1,3,5-triazine	ChEBI
Bladex	ChEBI
Fortrol	ChEBI
Bladex 80W	MeSH
2-chloro-4-(1-cyano-1-methylethylamino)-6-ethylamino-S-Triazine	MeSH

Chemical Formula

C₉H₁₃ClN₆

Average Mass

240.6930 Da

Monoisotopic Mass

240.08902 Da

IUPAC Name

2-{[4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile

Traditional Name

payze

CAS Registry Number

Not Available

SMILES

CCN=C1NC(NC(C)(C)C#N)=NC(Cl)=N1

InChI Identifier

InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)

InChI Key

MZZBPDKVEFVLFF-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.40 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

Aminotriazines

Alternative Parents

Substituents

Amino-1,3,5-triazine
Chloro-s-triazine
Halo-s-triazine
Aminotriazine
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl halide
1,3,5-triazine
Heteroaromatic compound
Azacycle
Nitrile
Carbonitrile
Secondary amine
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

chloro-1,3,5-triazine (CHEBI:38069 )
1,3,5-triazinylamino nitrile (CHEBI:38069 )
Triazine herbicides (C14299 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.29	ALOGPS
logP	1.14	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	61.75 m³·mol⁻¹	ChemAxon
Polarizability	24.15 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C14299

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cyanazine

METLIN ID

Not Available

PubChem Compound

30773

PDB ID

Not Available

ChEBI ID

38069

Good Scents ID

Not Available

References

General References

Tekel' J, Farkas P, Schultzova K, Kovacicova J, Szokolay A: Analysis of triazine herbicides residues in butter and pasteurized milk. Z Lebensm Unters Forsch. 1988 Apr;186(4):319-22. doi: 10.1007/BF01027035. [PubMed:3381593 ]
Lynch SM, Rusiecki JA, Blair A, Dosemeci M, Lubin J, Sandler D, Hoppin JA, Lynch CF, Alavanja MC: Cancer incidence among pesticide applicators exposed to cyanazine in the agricultural health study. Environ Health Perspect. 2006 Aug;114(8):1248-52. doi: 10.1289/ehp.8997. [PubMed:16882534 ]
Rich JD, Gabriel SM, Schultz-Norton JR: In vitro effects of herbicides and insecticides on human breast cells. ISRN Toxicol. 2012 Oct 14;2012:232461. doi: 10.5402/2012/232461. Print 2012. [PubMed:23762632 ]
Rodriguez-Gonzalez N, Gonzalez-Castro MJ, Beceiro-Gonzalez E, Muniategui-Lorenzo S, Prada-Rodriguez D: Determination of triazine herbicides in seaweeds: development of a sample preparation method based on Matrix Solid Phase Dispersion and Solid Phase Extraction Clean-up. Talanta. 2014 Apr;121:194-8. doi: 10.1016/j.talanta.2013.12.063. Epub 2014 Jan 3. [PubMed:24607126 ]
Tagert ML, Massey JH, Shaw DR: Water quality survey of Mississippi's Upper Pearl River. Sci Total Environ. 2014 May 15;481:564-73. doi: 10.1016/j.scitotenv.2014.02.084. Epub 2014 Mar 12. [PubMed:24631619 ]

Showing NP-Card for Cyanazine (NP0339555)

MOL for NP0339555 (Cyanazine)

3D MOL for NP0339555 (Cyanazine)

3D SDF for NP0339555 (Cyanazine)

3D-SDF for NP0339555 (Cyanazine)

PDB for NP0339555 (Cyanazine)

3D PDB for NP0339555 (Cyanazine)

SMILES for NP0339555 (Cyanazine)

INCHI for NP0339555 (Cyanazine)

Structure for NP0339555 (Cyanazine)

3D Structure for NP0339555 (Cyanazine)