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

• ChemBase ID: 284027
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(c(nnc1)CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1nncn1c1ccccc1
• InChI: InChI=1S/C11H11N3O2/c15-11(16)7-6-10-13-12-8-14(10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,15,16)
• InChIKey: CPWNJIVOJXZWKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16852467
• PubChem SID: 180669558
• PubChem CID: 54595843

CALCULATED PROPERTIES

• Acid pKa: 4.181444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3242347
• LogD (pH = 7.4): -3.0765162
• Log P: 0.0161
• Molar Refractivity: 69.5566 cm^3
• Polarizability: 22.574867 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 0.536

Product Information

• Purity: 95%