5-bromo-1-methyl-3-nitro-1H-1,2,4-triazole

• ChemBase ID: 121481
• Molecular Formular: C3H3BrN4O2
• Molecular Mass: 206.98552
• Monoisotopic Mass: 205.94393736
• SMILES: c1(nc(n(n1)C)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nn(c(n1)Br)C
• InChI: InChI=1S/C3H3BrN4O2/c1-7-2(4)5-3(6-7)8(9)10/h1H3
• InChIKey: BILVAFUMOLVWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215834
• PubChem CID: 2772093

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3974235
• LogD (pH = 7.4): 1.3974235
• Log P: 1.3974235
• Molar Refractivity: 49.031 cm^3
• Polarizability: 13.433204 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true