(4-{[3-(4-bromophenyl)-5-methyl-4H-1,2,4-triazol-4-yl]methyl}phenyl)methanol

• ChemBase ID: 301749
• Molecular Formular: C17H16BrN3O
• Molecular Mass: 358.23244
• Monoisotopic Mass: 357.04767415
• SMILES: Cc1nnc(n1Cc1ccc(cc1)CO)c1ccc(cc1)Br
• Canonical SMILES: OCc1ccc(cc1)Cn1c(C)nnc1c1ccc(cc1)Br
• InChI: InChI=1S/C17H16BrN3O/c1-12-19-20-17(15-6-8-16(18)9-7-15)21(12)10-13-2-4-14(11-22)5-3-13/h2-9,22H,10-11H2,1H3
• InChIKey: MJFBTDWSNRAPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[3-(4-bromophenyl)-5-methyl-4H-1,2,4-triazol-4-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (4-{[3-(4-bromophenyl)-5-methyl-1,2,4-triazol-4-yl]methyl}phenyl)methanol
• Synonyms: 3-(4-Bromophenyl)-4-(4-methoxybenzyl)-5-methyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD22683153

CALCULATED PROPERTIES

• Acid pKa: 15.032647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9907074
• LogD (pH = 7.4): 2.9916985
• Log P: 2.9917111
• Molar Refractivity: 102.7193 cm^3
• Polarizability: 34.800915 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• 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%