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

• ChemBase ID: 231012
• Molecular Formular: C15H11BrClN3OS
• Molecular Mass: 396.68934
• Monoisotopic Mass: 394.94947267
• SMILES: n1(c(nnc1S)c1ccc(cc1)Br)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)n1c(S)nnc1c1ccc(cc1)Br
• InChI: InChI=1S/C15H11BrClN3OS/c1-21-13-7-6-11(8-12(13)17)20-14(18-19-15(20)22)9-2-4-10(16)5-3-9/h2-8H,1H3,(H,19,22)
• InChIKey: YIUWYZDYBPDNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03955547
• PubChem SID: 164286922
• PubChem CID: 2428458

CALCULATED PROPERTIES

• Acid pKa: 7.2195683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1819916
• LogD (pH = 7.4): 3.8075407
• Log P: 4.19
• Molar Refractivity: 115.6981 cm^3
• Polarizability: 37.01146 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.068

Product Information

• Purity: 95%