3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole

• ChemBase ID: 270125
• Molecular Formular: C9H7BrClN3
• Molecular Mass: 272.52898
• Monoisotopic Mass: 270.95118692
• SMILES: c1(nc([nH]n1)C)c1c(cc(cc1)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)Cl)c1n[nH]c(n1)C
• InChI: InChI=1S/C9H7BrClN3/c1-5-12-9(14-13-5)7-3-2-6(10)4-8(7)11/h2-4H,1H3,(H,12,13,14)
• InChIKey: WPYPETXIJOAIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole
• Synonyms: 3-(4-bromo-2-chlorophenyl)-5-methyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD12065614
• PubChem SID: 164326035
• PubChem CID: 43805700

CALCULATED PROPERTIES

• Acid pKa: 11.96128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.536677
• LogD (pH = 7.4): 3.536832
• Log P: 3.536846
• Molar Refractivity: 71.1989 cm^3
• Polarizability: 23.030779 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.436

Product Information

• Purity: 95%