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

• ChemBase ID: 309522
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1(cnnc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cnnc1
• InChI: InChI=1S/C5H7N3O2/c9-5(10)1-2-8-3-6-7-4-8/h3-4H,1-2H2,(H,9,10)
• InChIKey: DMFCJCKBQKPLLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01104527

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0206814
• LogD (pH = 7.4): -4.4942203
• Log P: -1.3552026
• Molar Refractivity: 34.9097 cm^3
• Polarizability: 12.441304 Å^3
• Polar Surface Area: 68.01 Å^2