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

• ChemBase ID: 121000
• Molecular Formular: C5H7N3O3
• Molecular Mass: 157.12738
• Monoisotopic Mass: 157.0487411
• SMILES: n1c(n[nH]c1CCC(=O)O)O
• Canonical SMILES: OC(=O)CCc1[nH]nc(n1)O
• InChI: InChI=1S/C5H7N3O3/c9-4(10)2-1-3-6-5(11)8-7-3/h1-2H2,(H,9,10)(H2,6,7,8,11)
• InChIKey: WMVSBJVQCHFZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215353
• PubChem CID: 60179905

CALCULATED PROPERTIES

• Acid pKa: 3.2213864
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.343164
• LogD (pH = 7.4): -3.5287805
• Log P: -0.08594166
• Molar Refractivity: 36.1804 cm^3
• Polarizability: 13.1372 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true