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

• ChemBase ID: 57553
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: Brc1nc([nH]n1)c1ccccc1
• Canonical SMILES: Brc1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C8H6BrN3/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
• InChIKey: SIQJGSXGBGMSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15777-59-0
• MDL Number: MFCD13188619
• PubChem SID: 162062316
• PubChem CID: 12217070

CALCULATED PROPERTIES

• Acid pKa: 7.6304255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6711566
• LogD (pH = 7.4): 2.4795618
• Log P: 2.6742835
• Molar Refractivity: 62.1186 cm^3
• Polarizability: 19.419924 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