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

• ChemBase ID: 231118
• Molecular Formular: C21H16ClN3O2S
• Molecular Mass: 409.88864
• Monoisotopic Mass: 409.06517545
• SMILES: c1(n(c(nn1)S)c1ccc(Oc2ccccc2)cc1)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1nnc(n1c1ccc(cc1)Oc1ccccc1)S)Cl
• InChI: InChI=1S/C21H16ClN3O2S/c1-26-19-12-7-14(22)13-18(19)20-23-24-21(28)25(20)15-8-10-17(11-9-15)27-16-5-3-2-4-6-16/h2-13H,1H3,(H,24,28)
• InChIKey: ABXLFGKDZJURFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03956506
• PubChem SID: 164287028
• PubChem CID: 2389208

CALCULATED PROPERTIES

• Acid pKa: 7.4041367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.821951
• LogD (pH = 7.4): 4.540145
• Log P: 4.8272
• Molar Refractivity: 134.3161 cm^3
• Polarizability: 44.578346 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.085

Product Information

• Purity: 95%