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

• ChemBase ID: 810320
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: C(=O)(CCCc1n[nH]cn1)O
• Canonical SMILES: OC(=O)CCCc1n[nH]cn1
• InChI: InChI=1S/C6H9N3O2/c10-6(11)3-1-2-5-7-4-8-9-5/h4H,1-3H2,(H,10,11)(H,7,8,9)
• InChIKey: MHKIRUFTMSHLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 158147-52-5

CALCULATED PROPERTIES

• Acid pKa: 3.7247832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4722998
• LogD (pH = 7.4): -3.0220044
• Log P: 0.1906008
• Molar Refractivity: 39.0382 cm^3
• Polarizability: 14.244091 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%