1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile

C17H13ClN4 — CID 94943213

IUPAC1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClN4/c1-12-2-6-14(7-3-12)17-16(10-19)20-21-22(17)11-13-4-8-15(18)9-5-13/h2-9H,11H2,1H3
InChIKeyVZVGLBBUBQIREP-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.83
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile

1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile (PubChem CID 94943213) has the molecular formula C17H13ClN4 and a molecular weight of 308.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
PubChem CID94943213
Molecular FormulaC17H13ClN4
Molecular Weight308.77 g/mol
Exact Mass308.08
IUPAC Name1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClN4/c1-12-2-6-14(7-3-12)17-16(10-19)20-21-22(17)11-13-4-8-15(18)9-5-13/h2-9H,11H2,1H3
InChIKeyVZVGLBBUBQIREP-UHFFFAOYSA-N
XLogP3.83
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181
5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208681
5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile
CID 82210762
5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
CID 82206039
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
CID 82203066
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
5-cyclopropyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203196
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
CID 82208924
5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
CID 82203308
5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203184
5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211795

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile (CID 94943213) is 1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile is Cc1ccc(-c2c(C#N)nnn2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile?
The InChIKey is VZVGLBBUBQIREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4/c1-12-2-6-14(7-3-12)17-16(10-19)20-21-22(17)11-13-4-8-15(18)9-5-13/h2-9H,11H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile?
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile has a molecular weight of 308.77 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 94943213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).