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

• ChemBase ID: 301694
• Molecular Formular: C16H14BrN3O
• Molecular Mass: 344.20586
• Monoisotopic Mass: 343.03202408
• SMILES: Cc1nnc(n1c1ccccc1OC)c1ccc(cc1)Br
• Canonical SMILES: COc1ccccc1n1c(C)nnc1c1ccc(cc1)Br
• InChI: InChI=1S/C16H14BrN3O/c1-11-18-19-16(12-7-9-13(17)10-8-12)20(11)14-5-3-4-6-15(14)21-2/h3-10H,1-2H3
• InChIKey: CCXAVTXHPGUSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22683149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5343137
• LogD (pH = 7.4): 3.534868
• Log P: 3.534875
• Molar Refractivity: 107.8509 cm^3
• Polarizability: 33.764015 Å^3
• Polar Surface Area: 39.94 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%