3-(4-bromophenyl)-4-(2,6-dimethylphenyl)-5-methyl-4H-1,2,4-triazole

• ChemBase ID: 301206
• Molecular Formular: C17H16BrN3
• Molecular Mass: 342.23304
• Monoisotopic Mass: 341.05275953
• SMILES: Cc1cccc(c1n1c(nnc1c1ccc(cc1)Br)C)C
• Canonical SMILES: Brc1ccc(cc1)c1nnc(n1c1c(C)cccc1C)C
• InChI: InChI=1S/C17H16BrN3/c1-11-5-4-6-12(2)16(11)21-13(3)19-20-17(21)14-7-9-15(18)10-8-14/h4-10H,1-3H3
• InChIKey: BRDRVRSFOWPFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-4-(2,6-dimethylphenyl)-5-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(4-bromophenyl)-4-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazole
• Synonyms: 3-(4-Bromophenyl)-4-(2,6-dimethylphenyl)-5-methyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD22683106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.71881
• LogD (pH = 7.4): 4.719382
• Log P: 4.719389
• Molar Refractivity: 111.4701 cm^3
• Polarizability: 34.745243 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• 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%