5-(4-bromophenoxymethyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230344
• Molecular Formular: C17H16BrN3O2S
• Molecular Mass: 406.29684
• Monoisotopic Mass: 405.01465977
• SMILES: n1(c(nnc1COc1ccc(Br)cc1)S)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(nnc1S)COc1ccc(cc1)Br
• InChI: InChI=1S/C17H16BrN3O2S/c1-2-22-14-9-5-13(6-10-14)21-16(19-20-17(21)24)11-23-15-7-3-12(18)4-8-15/h3-10H,2,11H2,1H3,(H,20,24)
• InChIKey: JRNLLQRLMAXWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenoxymethyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-bromophenoxymethyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Bromo-phenoxymethyl)-4-(4-ethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03651709
• PubChem SID: 164286254
• PubChem CID: 2363843

CALCULATED PROPERTIES

• Acid pKa: 7.345859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5992136
• LogD (pH = 7.4): 3.2898524
• Log P: 3.6052
• Molar Refractivity: 110.9431 cm^3
• Polarizability: 38.79899 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.827

Product Information

• Purity: 95%