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

• ChemBase ID: 81418
• Molecular Formular: C21H25N3S
• Molecular Mass: 351.5083
• Monoisotopic Mass: 351.17691882
• SMILES: n1c(n(c2ccc(cc2)C(C)C)c(n1)c1ccc(cc1)C(C)(C)C)S
• Canonical SMILES: CC(c1ccc(cc1)n1c(S)nnc1c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C21H25N3S/c1-14(2)15-8-12-18(13-9-15)24-19(22-23-20(24)25)16-6-10-17(11-7-16)21(3,4)5/h6-14H,1-5H3,(H,23,25)
• InChIKey: BTYGCLSOJGJMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00207958
• PubChem SID: 162068537
• PubChem CID: 2737406

CALCULATED PROPERTIES

• Acid pKa: 8.329547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.953437
• LogD (pH = 7.4): 5.90724
• Log P: 5.9541
• Molar Refractivity: 129.664 cm^3
• Polarizability: 42.687958 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 224-227°C

Safety Information

• Storage Warning: Irritant/Stench