1-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)azepane

• ChemBase ID: 124772
• Molecular Formular: C9H15BrN4
• Molecular Mass: 259.1462
• Monoisotopic Mass: 258.0480085
• SMILES: c1(nc(nn1C)Br)N1CCCCCC1
• Canonical SMILES: Brc1nc(n(n1)C)N1CCCCCC1
• InChI: InChI=1S/C9H15BrN4/c1-13-9(11-8(10)12-13)14-6-4-2-3-5-7-14/h2-7H2,1H3
• InChIKey: RIXFOURGBUNQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)azepane
• IUPAC Traditional name: 1-(5-bromo-2-methyl-1,2,4-triazol-3-yl)azepane
• Synonyms: 1-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)azepane

Database IDs

• PubChem SID: 162219125
• PubChem CID: 52897318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8604128
• LogD (pH = 7.4): 2.8604178
• Log P: 2.860418
• Molar Refractivity: 72.8779 cm^3
• Polarizability: 22.470263 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true