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

• ChemBase ID: 233660
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H23N3OS/c1-5-24-17-12-10-16(11-13-17)23-18(21-22-19(23)25)14-6-8-15(9-7-14)20(2,3)4/h6-13H,5H2,1-4H3,(H,22,25)
• InChIKey: ADRIAXARKLIRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04627356
• PubChem SID: 164289570
• PubChem CID: 3549262

CALCULATED PROPERTIES

• Acid pKa: 8.125052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8488617
• LogD (pH = 7.4): 4.7772484
• Log P: 4.8499
• Molar Refractivity: 126.685 cm^3
• Polarizability: 41.55518 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.061

Product Information

• Purity: 95%