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

• ChemBase ID: 230384
• Molecular Formular: C18H19N3S
• Molecular Mass: 309.42856
• Monoisotopic Mass: 309.12996862
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H19N3S/c1-18(2,3)14-11-9-13(10-12-14)16-19-20-17(22)21(16)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,20,22)
• InChIKey: CYEYPXVUKBYMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00883956
• PubChem SID: 164286294
• PubChem CID: 667600

CALCULATED PROPERTIES

• Acid pKa: 8.263214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7593336
• LogD (pH = 7.4): 4.705999
• Log P: 4.7601
• Molar Refractivity: 115.4732 cm^3
• Polarizability: 37.231663 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.554

Product Information

• Purity: 95%