2-(2,4-dimethylphenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 243091
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(nc(c(n1)C)C(=O)O)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1nc(c(n1)C)C(=O)O
• InChI: 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)
• InChIKey: GLJDLAQFRVFTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethylphenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2,4-dimethylphenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 2-(2,4-dimethylphenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06373471
• PubChem SID: 164299001
• PubChem CID: 2535061

CALCULATED PROPERTIES

• Acid pKa: 2.7953107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43926066
• LogD (pH = 7.4): -1.4091384
• Log P: 2.223
• Molar Refractivity: 75.2257 cm^3
• Polarizability: 24.149443 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.317

Product Information

• Purity: 95%