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

• ChemBase ID: 260728
• Molecular Formular: C7H12ClN3O2
• Molecular Mass: 205.64208
• Monoisotopic Mass: 205.06180432
• SMILES: n1(C(C(=O)O)C(C)C)ncnc1.Cl
• Canonical SMILES: CC(C(n1ncnc1)C(=O)O)C.Cl
• InChI: InChI=1S/C7H11N3O2.ClH/c1-5(2)6(7(11)12)10-4-8-3-9-10;/h3-6H,1-2H3,(H,11,12);1H
• InChIKey: OJLYKEOOXYKLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197232
• PubChem SID: 164316638
• PubChem CID: 45791620

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: 141 - 143°C
• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%