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

• ChemBase ID: 58739
• Molecular Formular: C5H7BrN4O
• Molecular Mass: 219.03928
• Monoisotopic Mass: 217.98032286
• SMILES: c1(nc(n[nH]1)Br)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(n1)Br)C
• InChI: InChI=1S/C5H7BrN4O/c1-10(2)4(11)3-7-5(6)9-8-3/h1-2H3,(H,7,8,9)
• InChIKey: AJWBHDINAPRNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16618445
• PubChem SID: 162063502
• PubChem CID: 51342094

CALCULATED PROPERTIES

• Acid pKa: 5.5146604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04143499
• LogD (pH = 7.4): -1.1068819
• Log P: 0.32505062
• Molar Refractivity: 45.366 cm^3
• Polarizability: 16.064428 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false