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

• ChemBase ID: 301335
• Molecular Formular: C15H11BrClN3
• Molecular Mass: 348.62494
• Monoisotopic Mass: 346.98248705
• SMILES: Cc1nnc(n1c1ccc(cc1)Cl)c1ccc(cc1)Br
• Canonical SMILES: Clc1ccc(cc1)n1c(C)nnc1c1ccc(cc1)Br
• InChI: InChI=1S/C15H11BrClN3/c1-10-18-19-15(11-2-4-12(16)5-3-11)20(10)14-8-6-13(17)7-9-14/h2-9H,1H3
• InChIKey: VHRRICGRDAJVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22683116

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2960076
• LogD (pH = 7.4): 4.2965837
• Log P: 4.296591
• Molar Refractivity: 106.1925 cm^3
• Polarizability: 33.117527 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%