NP-MRD: Showing NP-Card for L-Menthone 1,2-glycerol ketal (NP0338525)

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Record Information

Version

2.0

Created at

2024-09-11 15:53:13 UTC

Updated at

2024-09-11 15:53:13 UTC

NP-MRD ID

NP0338525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

L-Menthone 1,2-glycerol ketal

Description

L-Menthone 1,2-glycerol ketal belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. L-Menthone 1,2-glycerol ketal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061306292D          

 21 23  0  0  0  0            999 V2000
    3.5884    2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    2.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC=C1C1=NC(SCC2=CC=CC=C2)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3OS/c1-20-14-10-6-5-9-13(14)15-17-16(19-18-15)21-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18,19)

> <INCHI_KEY>
MOHAAJWDZWJRHY-UHFFFAOYSA-N

> <FORMULA>
C16H15N3OS

> <MOLECULAR_WEIGHT>
297.375

> <EXACT_MASS>
297.093582807

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55115935321655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(benzylsulfanyl)-5-(2-methoxyphenyl)-1H-1,2,4-triazole

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
4.3857074633333335

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.201556636602266

> <JCHEM_PKA_STRONGEST_BASIC>
-0.007783331201932087

> <JCHEM_POLAR_SURFACE_AREA>
50.8

> <JCHEM_REFRACTIVITY>
97.85100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(benzylsulfanyl)-5-(2-methoxyphenyl)-1H-1,2,4-triazole

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.698   4.583   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  13.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  12.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.288   0.202   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.819   0.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  11.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.382   1.447   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.446   1.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  10.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.009   2.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.540   3.015   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.580   5.565   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.564   4.100   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.088   5.565   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       5.167   4.422   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0       1.334   8.010   0.000  0.00  0.00           S+0
CONECT    1   20                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11   12   21                                                       
CONECT   12    7    8   11                                                  
CONECT   13    9   14   15                                                  
CONECT   14   10   13   20                                                  
CONECT   15   13   17   18                                                  
CONECT   16   17   19   21                                                  
CONECT   17   15   16                                                       
CONECT   18   15   19                                                       
CONECT   19   16   18                                                       
CONECT   20    1   14                                                       
CONECT   21   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₅N₃OS

Average Mass

297.3750 Da

Monoisotopic Mass

297.09358 Da

IUPAC Name

3-(benzylsulfanyl)-5-(2-methoxyphenyl)-1H-1,2,4-triazole

Traditional Name

3-(benzylsulfanyl)-5-(2-methoxyphenyl)-1H-1,2,4-triazole

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C1=NC(SCC2=CC=CC=C2)=NN1

InChI Identifier

InChI=1S/C16H15N3OS/c1-20-14-10-6-5-9-13(14)15-17-16(19-18-15)21-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18,19)

InChI Key

MOHAAJWDZWJRHY-UHFFFAOYSA-N

Experimental Spectra

Not Available

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 phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,4-triazoles

Alternative Parents

Substituents

Phenyl-1,2,4-triazole
Phenoxy compound
Aryl thioether
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Alkylarylthioether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Sulfenyl compound
Thioether
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	3.54	ALOGPS
logP	4.39	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.2	ChemAxon
pKa (Strongest Basic)	-0.0078	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.8 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.85 m³·mol⁻¹	ChemAxon
Polarizability	32.55 Å³	ChemAxon
Number of Rings	3	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

HMDB0032367

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB009779

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

977178

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for L-Menthone 1,2-glycerol ketal (NP0338525)

MOL for NP0338525 (L-Menthone 1,2-glycerol ketal)

3D MOL for NP0338525 (L-Menthone 1,2-glycerol ketal)

3D SDF for NP0338525 (L-Menthone 1,2-glycerol ketal)

3D-SDF for NP0338525 (L-Menthone 1,2-glycerol ketal)

PDB for NP0338525 (L-Menthone 1,2-glycerol ketal)

3D PDB for NP0338525 (L-Menthone 1,2-glycerol ketal)

SMILES for NP0338525 (L-Menthone 1,2-glycerol ketal)

INCHI for NP0338525 (L-Menthone 1,2-glycerol ketal)

Structure for NP0338525 (L-Menthone 1,2-glycerol ketal)

3D Structure for NP0338525 (L-Menthone 1,2-glycerol ketal)