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

• ChemBase ID: 235364
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1nc[nH]c1CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nnc[nH]1
• InChI: InChI=1S/C5H7N3O2/c9-5(10)2-1-4-6-3-7-8-4/h3H,1-2H2,(H,9,10)(H,6,7,8)
• InChIKey: SIEANLUVCPATRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14641027
• PubChem SID: 164291274
• PubChem CID: 57708787

CALCULATED PROPERTIES

• Acid pKa: 3.6988022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9968872
• LogD (pH = 7.4): -4.4803457
• Log P: -1.3293997
• Molar Refractivity: 34.563 cm^3
• Polarizability: 12.44129 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -1.365

Product Information

• Purity: 95%