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

• ChemBase ID: 265088
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(C(C(=O)O)C(C)C)ncnc1
• Canonical SMILES: CC(C(n1ncnc1)C(=O)O)C
• InChI: InChI=1S/C7H11N3O2/c1-5(2)6(7(11)12)10-4-8-3-9-10/h3-6H,1-2H3,(H,11,12)
• InChIKey: LYDYKIXOBKOZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09814984
• PubChem SID: 164320998
• PubChem CID: 18071754

CALCULATED PROPERTIES

• Acid pKa: 3.5492778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3509864
• LogD (pH = 7.4): -2.7288983
• Log P: 0.4475659
• Molar Refractivity: 53.7096 cm^3
• Polarizability: 16.06133 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.098

Product Information

• Purity: 95%