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acetic acid, [[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-1-[4-(acetyloxy)phenyl]ethylidene]hydrazide

View entire compound with spectra: 2 NMR

acetic acid, [[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-1-[4-(acetyloxy)phenyl]ethylidene]hydrazide
SpectraBase Compound ID 14JDa8dRu8h
InChI InChI=1S/C27H25N5O3S/c1-18-9-11-22(12-10-18)26-30-31-27(32(26)23-7-5-4-6-8-23)36-17-25(34)29-28-19(2)21-13-15-24(16-14-21)35-20(3)33/h4-16H,17H2,1-3H3,(H,29,34)/b28-19+
InChIKey IDRIPQHUGSWXGU-TURZUDJPSA-N
Mol Weight 499.59 g/mol
Molecular Formula C27H25N5O3S
Exact Mass 499.167811 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8tnQE1YthLP
Name Acetic acid, [[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-1-[4-(acetyloxy)phenyl]ethylidene]hydrazide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 499.167810856 u
Formula C27H25N5O3S
InChI InChI=1S/C27H25N5O3S/c1-18-9-11-22(12-10-18)26-30-31-27(32(26)23-7-5-4-6-8-23)36-17-25(34)29-28-19(2)21-13-15-24(16-14-21)35-20(3)33/h4-16H,17H2,1-3H3,(H,29,34)/b28-19+
InChIKey IDRIPQHUGSWXGU-TURZUDJPSA-N
Molecular Weight 499.589 g/mol
SMILES N(\N=C\(C=1C=CC(OC(=O)C)=CC1)C)C(CSC=1N(C(=NN1)C=1C=CC(=CC1)C)C=1C=CC=CC1)=O