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acetic acid, [[4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(4-chlorophenyl)methylidene]hydrazide
SpectraBase Compound ID JaxDQ2dBsMS
InChI InChI=1S/C24H20ClN5OS/c1-17-7-13-21(14-8-17)30-23(19-5-3-2-4-6-19)28-29-24(30)32-16-22(31)27-26-15-18-9-11-20(25)12-10-18/h2-15H,16H2,1H3,(H,27,31)/b26-15+
InChIKey STWABWQUOBXXRK-CVKSISIWSA-N
Mol Weight 461.97 g/mol
Molecular Formula C24H20ClN5OS
Exact Mass 461.107709 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID APIAyAm8cpE
Name Acetic acid, [[4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(4-chlorophenyl)methylidene]hydrazide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 461.107709157 u
Formula C24H20ClN5OS
InChI InChI=1S/C24H20ClN5OS/c1-17-7-13-21(14-8-17)30-23(19-5-3-2-4-6-19)28-29-24(30)32-16-22(31)27-26-15-18-9-11-20(25)12-10-18/h2-15H,16H2,1H3,(H,27,31)/b26-15+
InChIKey STWABWQUOBXXRK-CVKSISIWSA-N
Molecular Weight 461.971 g/mol
SMILES N(\N=C\C1=CC=C(C=C1)Cl)C(CSC=1N(C(=NN1)C=1C=CC=CC1)C=1C=CC(=CC1)C)=O