1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid

C16H12ClN3O2 — CID 94940403

IUPAC1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid
SMILESCc1cc(Cl)ccc1-n1nnc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C16H12ClN3O2/c1-10-9-12(17)7-8-13(10)20-15(11-5-3-2-4-6-11)14(16(21)22)18-19-20/h2-9H,1H3,(H,21,22)
InChIKeyFBXSKXSVTZDCPI-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.59
Rot. Bonds3

About 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid

1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid (PubChem CID 94940403) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid
PubChem CID94940403
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid
SMILESCc1cc(Cl)ccc1-n1nnc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C16H12ClN3O2/c1-10-9-12(17)7-8-13(10)20-15(11-5-3-2-4-6-11)14(16(21)22)18-19-20/h2-9H,1H3,(H,21,22)
InChIKeyFBXSKXSVTZDCPI-UHFFFAOYSA-N
XLogP3.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940423
1-(2,5-dimethylphenyl)-5-phenyltriazole-4-carboxylic acid
CID 82201268
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82195223
5-(4-chlorophenyl)-1-(5-fluoro-2-methylphenyl)triazole-4-carboxylic acid
CID 56768812
5-(3-fluorophenyl)-1-(2-methylphenyl)triazole-4-carboxylic acid
CID 82201292
5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
CID 56768773
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
1-(2-methoxyphenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768648
1-(4-chloro-2-methylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43363545
1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335514
5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid
CID 82207586
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid (CID 94940403) is 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid is Cc1cc(Cl)ccc1-n1nnc(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid?
The InChIKey is FBXSKXSVTZDCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c1-10-9-12(17)7-8-13(10)20-15(11-5-3-2-4-6-11)14(16(21)22)18-19-20/h2-9H,1H3,(H,21,22).
What are the key properties of 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid?
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 94940403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).