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

• ChemBase ID: 231018
• Molecular Formular: C19H20ClN3OS
• Molecular Mass: 373.8996
• Monoisotopic Mass: 373.10156096
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)n1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H20ClN3OS/c1-19(2,3)13-7-5-12(6-8-13)17-21-22-18(25)23(17)14-9-10-16(24-4)15(20)11-14/h5-11H,1-4H3,(H,22,25)
• InChIKey: ROFARWHDXCMJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03955543
• PubChem SID: 164286928
• PubChem CID: 2428449

CALCULATED PROPERTIES

• Acid pKa: 7.7478395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0229826
• LogD (pH = 7.4): 4.869797
• Log P: 5.0254
• Molar Refractivity: 126.7412 cm^3
• Polarizability: 41.56072 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.031

Product Information

• Purity: 95%