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

• ChemBase ID: 68476
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: [nH]1nc(nc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C8H6BrN3/c9-7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,(H,10,11,12)
• InChIKey: XJSPWQRTWATLKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 118863-62-0
• MDL Number: MFCD16659605
• PubChem SID: 162034207
• PubChem CID: 46948734

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.7347476
• LogD (pH = 7.4): 2.734777
• Log P: 2.7347915
• Molar Refractivity: 61.9534 cm^3
• Polarizability: 19.309082 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.881212
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.079

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%