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2-({4-allyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-chlorophenyl)ethanone

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2-({4-allyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-chlorophenyl)ethanone
SpectraBase Compound ID Evt4o6Taumy
InChI InChI=1S/C21H20ClN3O2S/c1-3-12-25-20(13-27-18-10-4-15(2)5-11-18)23-24-21(25)28-14-19(26)16-6-8-17(22)9-7-16/h3-11H,1,12-14H2,2H3
InChIKey LOVBVRMSRRQBGB-UHFFFAOYSA-N
Mol Weight 413.92 g/mol
Molecular Formula C21H20ClN3O2S
Exact Mass 413.096476 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Gja2BbA5HIt
Name 2-({4-Allyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-chlorophenyl)ethanone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 413.096475768 u
Formula C21H20ClN3O2S
InChI InChI=1S/C21H20ClN3O2S/c1-3-12-25-20(13-27-18-10-4-15(2)5-11-18)23-24-21(25)28-14-19(26)16-6-8-17(22)9-7-16/h3-11H,1,12-14H2,2H3
InChIKey LOVBVRMSRRQBGB-UHFFFAOYSA-N
Molecular Weight 413.923 g/mol
SMILES CC1=CC=C(OCC=2N(C(=NN2)SCC(C=2C=CC(=CC2)Cl)=O)CC=C)C=C1