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

• ChemBase ID: 60380
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: n1c([nH]nc1Br)C1CC1
• Canonical SMILES: Brc1nc([nH]n1)C1CC1
• InChI: InChI=1S/C5H6BrN3/c6-5-7-4(8-9-5)3-1-2-3/h3H,1-2H2,(H,7,8,9)
• InChIKey: CWTBMXDHWRHCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82767-64-4
• MDL Number: MFCD19103366
• PubChem SID: 162026121
• PubChem CID: 45791233

CALCULATED PROPERTIES

• Acid pKa: 8.363793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0148094
• LogD (pH = 7.4): 1.8509889
• Log P: 2.017391
• Molar Refractivity: 38.5679 cm^3
• Polarizability: 14.092649 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