4-(4-methylphenyl)-4-oxo-2-(1H-1,2,4-triazol-1-yl)butanoic acid

• ChemBase ID: 30424
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: C(n1ncnc1)(CC(=O)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)C)CC(n1ncnc1)C(=O)O
• InChI: InChI=1S/C13H13N3O3/c1-9-2-4-10(5-3-9)12(17)6-11(13(18)19)16-8-14-7-15-16/h2-5,7-8,11H,6H2,1H3,(H,18,19)
• InChIKey: QPDQAMATNPUIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-4-oxo-2-(1H-1,2,4-triazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(4-methylphenyl)-4-oxo-2-(1,2,4-triazol-1-yl)butanoic acid
• Synonyms: 4-Oxo-4-p-tolyl-2-[1,2,4]triazol-1-yl-butyric acid

Database IDs

• MDL Number: MFCD03900328
• PubChem SID: 160993731
• PubChem CID: 6487046

CALCULATED PROPERTIES

• Acid pKa: 3.445864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7017422
• LogD (pH = 7.4): -2.015996
• Log P: 1.1726048
• Molar Refractivity: 79.6077 cm^3
• Polarizability: 25.597073 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false