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

• ChemBase ID: 60281
• Molecular Formular: C5H7BrN4O
• Molecular Mass: 219.03928
• Monoisotopic Mass: 217.98032286
• SMILES: n1c(n[nH]c1CCC(=O)N)Br
• Canonical SMILES: NC(=O)CCc1nc(n[nH]1)Br
• InChI: InChI=1S/C5H7BrN4O/c6-5-8-4(9-10-5)2-1-3(7)11/h1-2H2,(H2,7,11)(H,8,9,10)
• InChIKey: MZEKKCJPITVCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18783047
• PubChem SID: 162026022
• PubChem CID: 52897340

CALCULATED PROPERTIES

• Acid pKa: 7.9338584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21106036
• LogD (pH = 7.4): -0.31784105
• Log P: -0.20950183
• Molar Refractivity: 44.1732 cm^3
• Polarizability: 16.237295 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false