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N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-phenyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-phenyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
SpectraBase Compound ID AKH1k01lrYu
InChI InChI=1S/C22H15ClF3N5OS/c23-17-9-8-15(22(24,25)26)11-18(17)28-19(32)13-33-21-30-29-20(14-5-4-10-27-12-14)31(21)16-6-2-1-3-7-16/h1-12H,13H2,(H,28,32)
InChIKey PDNOZEPLOLHXHQ-UHFFFAOYSA-N
Mol Weight 489.9 g/mol
Molecular Formula C22H15ClF3N5OS
Exact Mass 489.063793 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CD6xjpBlu1n
Name N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-{[4-phenyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 489.063793485 u
Formula C22H15ClF3N5OS
InChI InChI=1S/C22H15ClF3N5OS/c23-17-9-8-15(22(24,25)26)11-18(17)28-19(32)13-33-21-30-29-20(14-5-4-10-27-12-14)31(21)16-6-2-1-3-7-16/h1-12H,13H2,(H,28,32)
InChIKey PDNOZEPLOLHXHQ-UHFFFAOYSA-N
Molecular Weight 489.904 g/mol
SMILES N(C1=CC(C(F)(F)F)=CC=C1Cl)C(CSC=1N(C(=NN1)C1=CN=CC=C1)C1=CC=CC=C1)=O