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

• ChemBase ID: 308098
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(c(nnc1)CCC(=O)O)C
• Canonical SMILES: Cn1cnnc1CCC(=O)O
• InChI: InChI=1S/C6H9N3O2/c1-9-4-7-8-5(9)2-3-6(10)11/h4H,2-3H2,1H3,(H,10,11)
• InChIKey: BBTCDVHATAGJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 959240-56-3
• MDL Number: MFCD09864537

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6165502
• LogD (pH = 7.4): -4.1867647
• Log P: -1.0555767
• Molar Refractivity: 39.4597 cm^3
• Polarizability: 14.178334 Å^3
• Polar Surface Area: 68.01 Å^2