5-(4-chlorophenyl)-4-[2-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230007
• Molecular Formular: C17H16ClN3S
• Molecular Mass: 329.84704
• Monoisotopic Mass: 329.07534621
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)c1c(C(C)C)cccc1
• Canonical SMILES: Clc1ccc(cc1)c1nnc(n1c1ccccc1C(C)C)S
• InChI: InChI=1S/C17H16ClN3S/c1-11(2)14-5-3-4-6-15(14)21-16(19-20-17(21)22)12-7-9-13(18)10-8-12/h3-11H,1-2H3,(H,20,22)
• InChIKey: CZMIBAZISYHUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-4-[2-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-(2-isopropylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Chloro-phenyl)-4-(2-isopropyl-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02725639
• PubChem SID: 164285917
• PubChem CID: 2384560

CALCULATED PROPERTIES

• Acid pKa: 7.8177123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.842838
• LogD (pH = 7.4): 4.708965
• Log P: 4.8449
• Molar Refractivity: 115.8029 cm^3
• Polarizability: 37.197186 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.868

Product Information

• Purity: 95%