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

• ChemBase ID: 231140
• Molecular Formular: C15H11Cl2N3OS
• Molecular Mass: 352.23834
• Monoisotopic Mass: 350.99998835
• SMILES: n1(c(nnc1S)c1cc(Cl)ccc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1c(S)nnc1c1cccc(c1)Cl)Cl
• InChI: InChI=1S/C15H11Cl2N3OS/c1-21-13-6-5-11(17)8-12(13)20-14(18-19-15(20)22)9-3-2-4-10(16)7-9/h2-8H,1H3,(H,19,22)
• InChIKey: FHRWMNKSERVEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03956459
• PubChem SID: 164287050
• PubChem CID: 2389051

CALCULATED PROPERTIES

• Acid pKa: 7.2667856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9090092
• LogD (pH = 7.4): 3.559736
• Log P: 3.9162
• Molar Refractivity: 112.8801 cm^3
• Polarizability: 36.121098 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.148

Product Information

• Purity: 95%