3-(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)propanoic acid

• ChemBase ID: 37753
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(c(nc(n1)C)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1nc(nn1c1ccccc1)C
• InChI: InChI=1S/C12H13N3O2/c1-9-13-11(7-8-12(16)17)15(14-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,17)
• InChIKey: QCZWDCOKZVFUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)propanoic acid
• Synonyms: 3-(3-Methyl-1-phenyl-1H-1,2,4-triazol-5-yl)-propanoic acid

Database IDs

• MDL Number: MFCD12028257
• PubChem SID: 161001060
• PubChem CID: 25220632

CALCULATED PROPERTIES

• Acid pKa: 4.14559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46992782
• LogD (pH = 7.4): -1.2488782
• Log P: 1.842489
• Molar Refractivity: 63.5522 cm^3
• Polarizability: 24.323435 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false