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

• ChemBase ID: 230226
• Molecular Formular: C15H11Cl2N3OS
• Molecular Mass: 352.23834
• Monoisotopic Mass: 350.99998835
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1c1ccc(c(c1)Cl)Cl)S
• InChI: InChI=1S/C15H11Cl2N3OS/c1-21-11-5-2-9(3-6-11)14-18-19-15(22)20(14)10-4-7-12(16)13(17)8-10/h2-8H,1H3,(H,19,22)
• InChIKey: JHEAMGYVAVJLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478376
• PubChem SID: 164286136
• PubChem CID: 3845614

CALCULATED PROPERTIES

• Acid pKa: 7.2313743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9083986
• LogD (pH = 7.4): 3.5403388
• Log P: 3.9162
• Molar Refractivity: 112.8801 cm^3
• Polarizability: 36.140835 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.092

Product Information

• Purity: 95%