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

• ChemBase ID: 124581
• Molecular Formular: C8H11BrN4O2
• Molecular Mass: 275.10254
• Monoisotopic Mass: 274.00653761
• SMILES: c1(nc(n(n1)C1CCCCC1)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1nc(nn1C1CCCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C8H11BrN4O2/c9-7-10-8(13(14)15)11-12(7)6-4-2-1-3-5-6/h6H,1-5H2
• InChIKey: PHYNDXQJJYRBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218934
• PubChem CID: 51052017

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1966941
• LogD (pH = 7.4): 3.1966941
• Log P: 3.1966941
• Molar Refractivity: 70.0452 cm^3
• Polarizability: 21.614548 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true