4-(3-bromophenyl)-4H-1,2,4-triazole

• ChemBase ID: 71930
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: c1cc(cc(c1)Br)n1cnnc1
• Canonical SMILES: Brc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C8H6BrN3/c9-7-2-1-3-8(4-7)12-5-10-11-6-12/h1-6H
• InChIKey: OZNSPEKVPJHTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(3-bromophenyl)-1,2,4-triazole
• Synonyms: 4-(3-Bromophenyl)-4H-1,2,4-triazole

Database IDs

• CAS Number: 375858-05-2
• MDL Number: MFCD09971233
• PubChem SID: 162037241
• PubChem CID: 18001275

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5445756
• LogD (pH = 7.4): 1.5447096
• Log P: 1.5447112
• Molar Refractivity: 61.8454 cm^3
• Polarizability: 19.315535 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT