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

• ChemBase ID: 31901
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(nn(c(n1)C)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nc(n(n1)c1ccc(cc1)C)C
• InChI: InChI=1S/C11H11N3O2/c1-7-3-5-9(6-4-7)14-8(2)12-10(13-14)11(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: XHFNOIFAKRXWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(4-methylphenyl)-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-Methyl-1-p-tolyl-1H-[1,2,4]triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09260347
• PubChem SID: 160995208
• PubChem CID: 13648474

CALCULATED PROPERTIES

• Acid pKa: 2.7762516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37298626
• LogD (pH = 7.4): -1.2500703
• Log P: 2.3030303
• Molar Refractivity: 59.9928 cm^3
• Polarizability: 22.401258 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false