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

• ChemBase ID: 31902
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c1(nn(c(n1)C)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C)C(=O)O
• InChI: InChI=1S/C11H11N3O3/c1-7-12-10(11(15)16)13-14(7)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H,15,16)
• InChIKey: LKHWSFIGCBUXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
• Synonyms: 1-(4-Methoxy-phenyl)-5-methyl-1H-[1,2,4]triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11053233
• PubChem SID: 160995209
• PubChem CID: 29888437

CALCULATED PROPERTIES

• Acid pKa: 2.776251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0688739
• LogD (pH = 7.4): -1.945961
• Log P: 1.6071392
• Molar Refractivity: 61.4148 cm^3
• Polarizability: 23.18171 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false