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

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N-(3-chloro-4-fluorophenyl)-2-{[4-phenyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
SpectraBase Compound ID BhGwwJFp8O6
InChI InChI=1S/C21H15ClFN5OS/c22-17-11-15(8-9-18(17)23)25-19(29)13-30-21-27-26-20(14-5-4-10-24-12-14)28(21)16-6-2-1-3-7-16/h1-12H,13H2,(H,25,29)
InChIKey XTGNBFCQHHPBED-UHFFFAOYSA-N
Mol Weight 439.9 g/mol
Molecular Formula C21H15ClFN5OS
Exact Mass 439.066987 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9Dd5V6IZxQX
Name N-(3-Chloro-4-fluorophenyl)-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 439.066987159 u
Formula C21H15ClFN5OS
InChI InChI=1S/C21H15ClFN5OS/c22-17-11-15(8-9-18(17)23)25-19(29)13-30-21-27-26-20(14-5-4-10-24-12-14)28(21)16-6-2-1-3-7-16/h1-12H,13H2,(H,25,29)
InChIKey XTGNBFCQHHPBED-UHFFFAOYSA-N
Molecular Weight 439.896 g/mol
SMILES N(C(CSC=1N(C(=NN1)C1=CN=CC=C1)C=1C=CC=CC1)=O)C1=CC(Cl)=C(C=C1)F