5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 98908
• Molecular Formular: C14H8ClF3N4S
• Molecular Mass: 356.7533296
• Monoisotopic Mass: 356.01102962
• SMILES: n1c(S)n(c2cccc(c2)C(F)(F)F)c(n1)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nnc(n1c1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C14H8ClF3N4S/c15-11-5-4-8(7-19-11)12-20-21-13(23)22(12)10-3-1-2-9(6-10)14(16,17)18/h1-7H,(H,21,23)
• InChIKey: FUKJFXCFGLNMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Chloropyridin-5-yl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol 95+%; 5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 306936-75-4
• MDL Number: MFCD00833107
• PubChem SID: 162085241
• PubChem CID: 2773834

CALCULATED PROPERTIES

• Acid pKa: 6.926417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5769608
• LogD (pH = 7.4): 3.0279353
• Log P: 3.5925
• Molar Refractivity: 106.4902 cm^3
• Polarizability: 31.984404 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227°C

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 97%