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

• ChemBase ID: 81552
• Molecular Formular: C18H18ClN3S
• Molecular Mass: 343.87362
• Monoisotopic Mass: 343.09099627
• SMILES: n1c(n(c2ccc(cc2)Cl)c(n1)c1ccc(cc1)C(C)(C)C)S
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H18ClN3S/c1-18(2,3)13-6-4-12(5-7-13)16-20-21-17(23)22(16)15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,21,23)
• InChIKey: XKULROXVGOGMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 124998-68-1
• MDL Number: MFCD00177232
• PubChem SID: 162068671
• PubChem CID: 2063271

CALCULATED PROPERTIES

• Acid pKa: 7.855742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2762046
• LogD (pH = 7.4): 5.151965
• Log P: 5.2781
• Molar Refractivity: 120.278 cm^3
• Polarizability: 39.027325 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 245-249°C
• Hydrophobicity(logP): 6.27

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 97%; null%