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acetic acid, [[4-phenyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(4-ethoxyphenyl)methylidene]hydrazide

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acetic acid, [[4-phenyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(4-ethoxyphenyl)methylidene]hydrazide
SpectraBase Compound ID FYlRBAb4O7n
InChI InChI=1S/C28H29N5O5S/c1-5-38-22-13-11-19(12-14-22)17-29-30-25(34)18-39-28-32-31-27(33(28)21-9-7-6-8-10-21)20-15-23(35-2)26(37-4)24(16-20)36-3/h6-17H,5,18H2,1-4H3,(H,30,34)/b29-17+
InChIKey RZZOJBYZRYHRRV-STBIYBPSSA-N
Mol Weight 547.63 g/mol
Molecular Formula C28H29N5O5S
Exact Mass 547.18894 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1xJL6lryUkX
Name Acetic acid, [[4-phenyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(4-ethoxyphenyl)methylidene]hydrazide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 547.188940223 u
Formula C28H29N5O5S
InChI InChI=1S/C28H29N5O5S/c1-5-38-22-13-11-19(12-14-22)17-29-30-25(34)18-39-28-32-31-27(33(28)21-9-7-6-8-10-21)20-15-23(35-2)26(37-4)24(16-20)36-3/h6-17H,5,18H2,1-4H3,(H,30,34)/b29-17+
InChIKey RZZOJBYZRYHRRV-STBIYBPSSA-N
Molecular Weight 547.630 g/mol
SMILES N(\N=C\C=1C=CC(=CC1)OCC)C(CSC=1N(C(=NN1)C=1C=C(OC)C(=C(C1)OC)OC)C=1C=CC=CC1)=O