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

• ChemBase ID: 57535
• Molecular Formular: C4H6BrN3
• Molecular Mass: 176.01454
• Monoisotopic Mass: 174.97450921
• SMILES: c1(nc(n[nH]1)Br)CC
• Canonical SMILES: CCc1nc(n[nH]1)Br
• InChI: InChI=1S/C4H6BrN3/c1-2-3-6-4(5)8-7-3/h2H2,1H3,(H,6,7,8)
• InChIKey: RKNGIWHDLFYCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15777-58-9
• MDL Number: MFCD12827510
• PubChem SID: 162062298
• PubChem CID: 45791243

CALCULATED PROPERTIES

• Acid pKa: 8.497347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4726774
• LogD (pH = 7.4): 1.4405701
• Log P: 1.4731139
• Molar Refractivity: 36.0846 cm^3
• Polarizability: 12.998115 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