5-bromo-1-(3-methylbutyl)-3-nitro-1H-1,2,4-triazole

• ChemBase ID: 124417
• Molecular Formular: C7H11BrN4O2
• Molecular Mass: 263.09184
• Monoisotopic Mass: 262.00653761
• SMILES: c1(nc(n(n1)CCC(C)C)Br)[N+](=O)[O-]
• Canonical SMILES: CC(CCn1nc(nc1Br)[N+](=O)[O-])C
• InChI: InChI=1S/C7H11BrN4O2/c1-5(2)3-4-11-6(8)9-7(10-11)12(13)14/h5H,3-4H2,1-2H3
• InChIKey: ZCRBVSLNAWZGJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(3-methylbutyl)-3-nitro-1H-1,2,4-triazole
• IUPAC Traditional name: 5-bromo-1-(3-methylbutyl)-3-nitro-1,2,4-triazole
• Synonyms: 5-bromo-1-isopentyl-3-nitro-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162218770
• PubChem CID: 51044234

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0083416
• LogD (pH = 7.4): 3.0083416
• Log P: 3.0083416
• Molar Refractivity: 67.4532 cm^3
• Polarizability: 20.506292 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true