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

• ChemBase ID: 301447
• Molecular Formular: C17H16BrN3O2
• Molecular Mass: 374.23184
• Monoisotopic Mass: 373.04258877
• SMILES: Cc1nnc(n1c1ccc(c(c1)CO)CO)c1ccc(cc1)Br
• Canonical SMILES: OCc1ccc(cc1CO)n1c(C)nnc1c1ccc(cc1)Br
• InChI: InChI=1S/C17H16BrN3O2/c1-11-19-20-17(12-2-5-15(18)6-3-12)21(11)16-7-4-13(9-22)14(8-16)10-23/h2-8,22-23H,9-10H2,1H3
• InChIKey: GZCUIRNRATXRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22683127

CALCULATED PROPERTIES

• Acid pKa: 14.666062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1572635
• LogD (pH = 7.4): 2.1578393
• Log P: 2.1578467
• Molar Refractivity: 115.0195 cm^3
• Polarizability: 36.18047 Å^3
• Polar Surface Area: 71.17 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%