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

• ChemBase ID: 301357
• Molecular Formular: C15H12BrN3
• Molecular Mass: 314.17988
• Monoisotopic Mass: 313.0214594
• SMILES: Brc1ccc(cc1)c1nnc(n1c1ccccc1)C
• Canonical SMILES: Brc1ccc(cc1)c1nnc(n1c1ccccc1)C
• InChI: InChI=1S/C15H12BrN3/c1-11-17-18-15(12-7-9-13(16)10-8-12)19(11)14-5-3-2-4-6-14/h2-10H,1H3
• InChIKey: TYXCTRHZBUPEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22683118

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.691963
• LogD (pH = 7.4): 3.692539
• Log P: 3.6925464
• Molar Refractivity: 101.3877 cm^3
• Polarizability: 31.223207 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%