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

• ChemBase ID: 230931
• Molecular Formular: C16H13Cl2N3O2S
• Molecular Mass: 382.26432
• Monoisotopic Mass: 381.01055303
• SMILES: c1(n(c(nn1)S)c1cc(c(cc1)OC)Cl)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1Cl)n1c(S)nnc1c1cc(Cl)ccc1OC
• InChI: InChI=1S/C16H13Cl2N3O2S/c1-22-13-5-3-9(17)7-11(13)15-19-20-16(24)21(15)10-4-6-14(23-2)12(18)8-10/h3-8H,1-2H3,(H,20,24)
• InChIKey: AUKZFMADMQAFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03951065
• PubChem SID: 164286841
• PubChem CID: 2375063

CALCULATED PROPERTIES

• Acid pKa: 7.2023606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6551893
• LogD (pH = 7.4): 3.271309
• Log P: 3.6635
• Molar Refractivity: 119.3433 cm^3
• Polarizability: 38.67139 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.464

Product Information

• Purity: 95%