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2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-{(E)-[4-(trifluoromethyl)phenyl]methylidene}acetohydrazide

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2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-{(E)-[4-(trifluoromethyl)phenyl]methylidene}acetohydrazide
SpectraBase Compound ID 4u180RkDa7V
InChI InChI=1S/C21H20F3N5O2S/c1-3-29-19(15-6-10-17(31-2)11-7-15)27-28-20(29)32-13-18(30)26-25-12-14-4-8-16(9-5-14)21(22,23)24/h4-12H,3,13H2,1-2H3,(H,26,30)/b25-12+
InChIKey HMCLZWIALRSTJA-BRJLIKDPSA-N
Mol Weight 463.48 g/mol
Molecular Formula C21H20F3N5O2S
Exact Mass 463.128981 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8AcJkT9S6lr
Name 2-{[4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-{(E)-[4-(trifluoromethyl)phenyl]methylidene}acetohydrazide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 463.128980565 u
Formula C21H20F3N5O2S
InChI InChI=1S/C21H20F3N5O2S/c1-3-29-19(15-6-10-17(31-2)11-7-15)27-28-20(29)32-13-18(30)26-25-12-14-4-8-16(9-5-14)21(22,23)24/h4-12H,3,13H2,1-2H3,(H,26,30)/b25-12+
InChIKey HMCLZWIALRSTJA-BRJLIKDPSA-N
Molecular Weight 463.479 g/mol
SMILES N(\N=C\C1=CC=C(C(F)(F)F)C=C1)C(CSC=1N(C(=NN1)C=1C=CC(=CC1)OC)CC)=O