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

• ChemBase ID: 60093
• Molecular Formular: C5H6BrN3O2
• Molecular Mass: 220.02404
• Monoisotopic Mass: 218.96433845
• SMILES: n1c(n[nH]c1CCC(=O)O)Br
• Canonical SMILES: OC(=O)CCc1nc(n[nH]1)Br
• InChI: InChI=1S/C5H6BrN3O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H,7,8,9)
• InChIKey: KJAOKOYUNZGSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 933690-20-1
• MDL Number: MFCD16556134
• PubChem SID: 162025834
• PubChem CID: 51052070

CALCULATED PROPERTIES

• Acid pKa: 2.4815853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3093426
• LogD (pH = 7.4): -3.0193255
• Log P: 0.5974408
• Molar Refractivity: 42.351 cm^3
• Polarizability: 15.647179 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false