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

• ChemBase ID: 57517
• Molecular Formular: C6H8BrN3
• Molecular Mass: 202.05182
• Monoisotopic Mass: 200.99015927
• SMILES: [nH]1nc(nc1Br)C1CCC1
• Canonical SMILES: Brc1[nH]nc(n1)C1CCC1
• InChI: InChI=1S/C6H8BrN3/c7-6-8-5(9-10-6)4-2-1-3-4/h4H,1-3H2,(H,8,9,10)
• InChIKey: PKUQNTOHSIUTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1199215-81-0
• MDL Number: MFCD13188620
• PubChem SID: 162062280
• PubChem CID: 45791276

CALCULATED PROPERTIES

• Acid pKa: 7.712757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4350502
• LogD (pH = 7.4): 2.271316
• Log P: 2.4376302
• Molar Refractivity: 43.1689 cm^3
• Polarizability: 15.881241 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