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

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2-{[4-phenyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
SpectraBase Compound ID 1N8aOibpLDs
InChI InChI=1S/C22H16F3N5OS/c23-22(24,25)17-10-4-5-11-18(17)27-19(31)14-32-21-29-28-20(15-7-6-12-26-13-15)30(21)16-8-2-1-3-9-16/h1-13H,14H2,(H,27,31)
InChIKey LFYYRGDHFYQDGX-UHFFFAOYSA-N
Mol Weight 455.46 g/mol
Molecular Formula C22H16F3N5OS
Exact Mass 455.102766 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FtaEcPwApdZ
Name 2-{[4-Phenyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 455.102765817 u
Formula C22H16F3N5OS
InChI InChI=1S/C22H16F3N5OS/c23-22(24,25)17-10-4-5-11-18(17)27-19(31)14-32-21-29-28-20(15-7-6-12-26-13-15)30(21)16-8-2-1-3-9-16/h1-13H,14H2,(H,27,31)
InChIKey LFYYRGDHFYQDGX-UHFFFAOYSA-N
Molecular Weight 455.459 g/mol
SMILES N(C1=C(C(F)(F)F)C=CC=C1)C(CSC=1N(C(=NN1)C1=CN=CC=C1)C=1C=CC=CC1)=O