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

• ChemBase ID: 310517
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1nc([nH]c1CCC(=O)O)C
• Canonical SMILES: Cc1nnc([nH]1)CCC(=O)O
• InChI: InChI=1S/C6H9N3O2/c1-4-7-5(9-8-4)2-3-6(10)11/h2-3H2,1H3,(H,10,11)(H,7,8,9)
• InChIKey: VZTGISIKQXYKIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 933710-33-9
• MDL Number: MFCD20502961

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6670392
• LogD (pH = 7.4): -4.2613673
• Log P: -1.3498014
• Molar Refractivity: 39.0037 cm^3
• Polarizability: 14.181223 Å^3
• Polar Surface Area: 78.87 Å^2