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

• ChemBase ID: 230292
• Molecular Formular: C16H14BrN3OS
• Molecular Mass: 376.27086
• Monoisotopic Mass: 375.00409508
• SMILES: n1(c(nnc1S)c1ccc(cc1)Br)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)Br
• InChI: InChI=1S/C16H14BrN3OS/c1-2-21-14-9-7-13(8-10-14)20-15(18-19-16(20)22)11-3-5-12(17)6-4-11/h3-10H,2H2,1H3,(H,19,22)
• InChIKey: IBMFXQZKVBDUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03479993
• PubChem SID: 164286202
• PubChem CID: 2356953

CALCULATED PROPERTIES

• Acid pKa: 7.5615125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0108166
• LogD (pH = 7.4): 3.7950861
• Log P: 4.0145
• Molar Refractivity: 115.6419 cm^3
• Polarizability: 36.905804 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.099

Product Information

• Purity: 95%