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

• ChemBase ID: 232611
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H21N3OS/c1-19(2,3)14-7-5-13(6-8-14)17-20-21-18(24)22(17)15-9-11-16(23-4)12-10-15/h5-12H,1-4H3,(H,21,24)
• InChIKey: VJTWNARMQHTMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02246699
• PubChem SID: 164288521
• PubChem CID: 752396

CALCULATED PROPERTIES

• Acid pKa: 8.09592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5062923
• LogD (pH = 7.4): 4.430157
• Log P: 4.5074
• Molar Refractivity: 121.9364 cm^3
• Polarizability: 39.709164 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.532

Product Information

• Purity: 95%