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

• ChemBase ID: 124481
• Molecular Formular: C4H5BrN4O
• Molecular Mass: 205.0127
• Monoisotopic Mass: 203.9646728
• SMILES: n1c([nH]nc1Br)C(=O)NC
• Canonical SMILES: CNC(=O)c1nc(n[nH]1)Br
• InChI: InChI=1S/C4H5BrN4O/c1-6-3(10)2-7-4(5)9-8-2/h1H3,(H,6,10)(H,7,8,9)
• InChIKey: HGVOVDZGTQSTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502927
• PubChem SID: 162218834
• PubChem CID: 51049268

CALCULATED PROPERTIES

• Acid pKa: 5.540669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17023402
• LogD (pH = 7.4): -1.3216873
• Log P: 0.101374544
• Molar Refractivity: 40.4693 cm^3
• Polarizability: 14.295112 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true