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

• ChemBase ID: 230307
• Molecular Formular: C19H17F3N4O3S2
• Molecular Mass: 470.4884896
• Monoisotopic Mass: 470.06941708
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N2CCOCC2)ccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Sc1nnc(n1c1cccc(c1)C(F)(F)F)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H17F3N4O3S2/c20-19(21,22)14-4-2-5-15(12-14)26-17(23-24-18(26)30)13-3-1-6-16(11-13)31(27,28)25-7-9-29-10-8-25/h1-6,11-12H,7-10H2,(H,24,30)
• InChIKey: ZINLRSJYDPEMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(morpholine-4-sulfonyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[3-(morpholine-4-sulfonyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 5-[3-(Morpholine-4-sulfonyl)-phenyl]-4-(3-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03476314
• PubChem SID: 164286217
• PubChem CID: 2346378

CALCULATED PROPERTIES

• Acid pKa: 7.149027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7899055
• LogD (pH = 7.4): 2.3761048
• Log P: 2.7993
• Molar Refractivity: 133.8068 cm^3
• Polarizability: 43.57536 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.764

Product Information

• Purity: 95%