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

• ChemBase ID: 230399
• Molecular Formular: C18H18ClN3S
• Molecular Mass: 343.87362
• Monoisotopic Mass: 343.09099627
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H18ClN3S/c1-18(2,3)13-10-8-12(9-11-13)16-20-21-17(23)22(16)15-7-5-4-6-14(15)19/h4-11H,1-3H3,(H,21,23)
• InChIKey: WNEDDPDCTLGSCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655042
• PubChem SID: 164286309
• PubChem CID: 2383082

CALCULATED PROPERTIES

• Acid pKa: 7.877617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2762966
• LogD (pH = 7.4): 5.1573253
• Log P: 5.2781
• Molar Refractivity: 120.278 cm^3
• Polarizability: 39.05109 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.27

Product Information

• Purity: 95%