2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid

C12H13N3O2 — CID 2535061

IUPAC2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1ccc(-n2nc(C)c(C(=O)O)n2)c(C)c1
InChIInChI=1S/C12H13N3O2/c1-7-4-5-10(8(2)6-7)15-13-9(3)11(14-15)12(16)17/h4-6H,1-3H3,(H,16,17)
InChIKeyGLJDLAQFRVFTBM-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.89
Rot. Bonds2

About 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid

2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 2535061) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid
PubChem CID2535061
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid
SMILESCc1ccc(-n2nc(C)c(C(=O)O)n2)c(C)c1
InChIInChI=1S/C12H13N3O2/c1-7-4-5-10(8(2)6-7)15-13-9(3)11(14-15)12(16)17/h4-6H,1-3H3,(H,16,17)
InChIKeyGLJDLAQFRVFTBM-UHFFFAOYSA-N
XLogP1.89
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-dimethylphenyl)-5-methyltriazole-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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid (CID 2535061) is 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid is Cc1ccc(-n2nc(C)c(C(=O)O)n2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is GLJDLAQFRVFTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-7-4-5-10(8(2)6-7)15-13-9(3)11(14-15)12(16)17/h4-6H,1-3H3,(H,16,17).
What are the key properties of 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid?
2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 2535061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).