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

• ChemBase ID: 100757
• Molecular Formular: C19H18F3N3S
• Molecular Mass: 377.4265296
• Monoisotopic Mass: 377.11735325
• SMILES: n1c(S)n(c2cccc(c2)C(F)(F)F)c(n1)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: Sc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H18F3N3S/c1-18(2,3)13-9-7-12(8-10-13)16-23-24-17(26)25(16)15-6-4-5-14(11-15)19(20,21)22/h4-11H,1-3H3,(H,24,26)
• InChIKey: BKYNVRSVBTXYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-tert-Butylphenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol 97%

Database IDs

• MDL Number: MFCD00177364
• PubChem SID: 162087410
• PubChem CID: 2743281

CALCULATED PROPERTIES

• Acid pKa: 7.604917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6395597
• LogD (pH = 7.4): 5.4398932
• Log P: 5.6429
• Molar Refractivity: 121.4469 cm^3
• Polarizability: 38.073906 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 256-260°C

Safety Information

• Storage Warning: Irritant/Stench