1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid

C12H10N4O2 — CID 82206322

IUPAC1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2CC#N)cc1
InChIInChI=1S/C12H10N4O2/c1-8-2-4-9(5-3-8)11-10(12(17)18)14-15-16(11)7-6-13/h2-5H,7H2,1H3,(H,17,18)
InChIKeyKOXLSVKKLRVESW-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.48
Rot. Bonds3

About 1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid

1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid (PubChem CID 82206322) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
PubChem CID82206322
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2CC#N)cc1
InChIInChI=1S/C12H10N4O2/c1-8-2-4-9(5-3-8)11-10(12(17)18)14-15-16(11)7-6-13/h2-5H,7H2,1H3,(H,17,18)
InChIKeyKOXLSVKKLRVESW-UHFFFAOYSA-N
XLogP1.48
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyanomethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82206328
1-(cyanomethyl)-5-(3,4-dichlorophenyl)triazole-4-carboxylic acid
CID 82206330
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
1-(cyanomethyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 82206349
1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid
CID 82206306
1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769168
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769183
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid
CID 102643024
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid (CID 82206322) is 1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid is Cc1ccc(-c2c(C(=O)O)nnn2CC#N)cc1.
What is the InChIKey of 1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is KOXLSVKKLRVESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-8-2-4-9(5-3-8)11-10(12(17)18)14-15-16(11)7-6-13/h2-5H,7H2,1H3,(H,17,18).
What are the key properties of 1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid?
1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 242.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82206322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).