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

• ChemBase ID: 275150
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: c1(c2c(Br)cccc2)nnc[nH]1
• Canonical SMILES: Brc1ccccc1c1nnc[nH]1
• InChI: InChI=1S/C8H6BrN3/c9-7-4-2-1-3-6(7)8-10-5-11-12-8/h1-5H,(H,10,11,12)
• InChIKey: LSWFPACWJIHFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17926505
• PubChem SID: 164331060
• PubChem CID: 53216929

CALCULATED PROPERTIES

• Acid pKa: 9.760095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.687494
• LogD (pH = 7.4): 1.6861428
• Log P: 1.687847
• Molar Refractivity: 61.9534 cm^3
• Polarizability: 19.31842 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.779

Product Information

• Purity: 95%