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

• ChemBase ID: 230010
• Molecular Formular: C20H14ClN3OS
• Molecular Mass: 379.86266
• Monoisotopic Mass: 379.05461076
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: Clc1ccc(cc1)c1nnc(n1c1ccc(cc1)Oc1ccccc1)S
• InChI: InChI=1S/C20H14ClN3OS/c21-15-8-6-14(7-9-15)19-22-23-20(26)24(19)16-10-12-18(13-11-16)25-17-4-2-1-3-5-17/h1-13H,(H,23,26)
• InChIKey: LBHPYWZNURFEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725638
• PubChem SID: 164285920
• PubChem CID: 2384558

CALCULATED PROPERTIES

• Acid pKa: 7.4495687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0751505
• LogD (pH = 7.4): 4.8136907
• Log P: 5.0799
• Molar Refractivity: 127.8529 cm^3
• Polarizability: 42.0729 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.539

Product Information

• Purity: 95%