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acetic acid, [[5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(4-propoxyphenyl)methylidene]hydrazide

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acetic acid, [[5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(4-propoxyphenyl)methylidene]hydrazide
SpectraBase Compound ID JmwsX9CdINo
InChI InChI=1S/C27H26ClN5O2S/c1-3-16-35-24-14-6-20(7-15-24)17-29-30-25(34)18-36-27-32-31-26(21-8-10-22(28)11-9-21)33(27)23-12-4-19(2)5-13-23/h4-15,17H,3,16,18H2,1-2H3,(H,30,34)/b29-17+
InChIKey PZEKXBNCSVRUIE-STBIYBPSSA-N
Mol Weight 520.05 g/mol
Molecular Formula C27H26ClN5O2S
Exact Mass 519.149574 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7tjIvv1k05W
Name Acetic acid, [[5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(4-propoxyphenyl)methylidene]hydrazide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 519.149573969 u
Formula C27H26ClN5O2S
InChI InChI=1S/C27H26ClN5O2S/c1-3-16-35-24-14-6-20(7-15-24)17-29-30-25(34)18-36-27-32-31-26(21-8-10-22(28)11-9-21)33(27)23-12-4-19(2)5-13-23/h4-15,17H,3,16,18H2,1-2H3,(H,30,34)/b29-17+
InChIKey PZEKXBNCSVRUIE-STBIYBPSSA-N
Molecular Weight 520.051 g/mol
SMILES N(\N=C\C=1C=CC(=CC1)OCCC)C(CSC=1N(C(=NN1)C1=CC=C(C=C1)Cl)C=1C=CC(=CC1)C)=O