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

• ChemBase ID: 58723
• Molecular Formular: C8H12BrN3
• Molecular Mass: 230.10498
• Monoisotopic Mass: 229.0214594
• SMILES: n1c([nH]nc1Br)C1CCCCC1
• Canonical SMILES: Brc1nc([nH]n1)C1CCCCC1
• InChI: InChI=1S/C8H12BrN3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11,12)
• InChIKey: WBXIMLMFQQMREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1227465-62-4
• MDL Number: MFCD16556137
• PubChem SID: 162063486
• PubChem CID: 51000403

CALCULATED PROPERTIES

• Acid pKa: 8.364011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8854942
• LogD (pH = 7.4): 2.8424416
• Log P: 2.8860803
• Molar Refractivity: 52.6599 cm^3
• Polarizability: 19.494415 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false