3-bromo-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 58740
• Molecular Formular: C3H3BrN4O
• Molecular Mass: 190.98612
• Monoisotopic Mass: 189.94902274
• SMILES: n1c([nH]nc1Br)C(=O)N
• Canonical SMILES: NC(=O)c1nc(n[nH]1)Br
• InChI: InChI=1S/C3H3BrN4O/c4-3-6-2(1(5)9)7-8-3/h(H2,5,9)(H,6,7,8)
• InChIKey: HDLLCASEDGLLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-bromo-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-Bromo-1H-1,2,4-triazole-5-carboxamide

Database IDs

• CAS Number: 1207755-03-0
• MDL Number: MFCD16556127
• PubChem SID: 162063503
• PubChem CID: 51043339

CALCULATED PROPERTIES

• Acid pKa: 5.566709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3822442
• LogD (pH = 7.4): -1.5361265
• Log P: -0.12230152
• Molar Refractivity: 35.5726 cm^3
• Polarizability: 12.539304 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false