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acetic acid, [[4-phenyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(2-methylphenyl)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)-(2-methylphenyl)methylidene]hydrazide
SpectraBase Compound ID 1ec3TmvMSLP
InChI InChI=1S/C27H27N5O4S/c1-18-10-8-9-11-19(18)16-28-29-24(33)17-37-27-31-30-26(32(27)21-12-6-5-7-13-21)20-14-22(34-2)25(36-4)23(15-20)35-3/h5-16H,17H2,1-4H3,(H,29,33)/b28-16+
InChIKey WNQBLPDKLPGCOY-LQKURTRISA-N
Mol Weight 517.6 g/mol
Molecular Formula C27H27N5O4S
Exact Mass 517.178376 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Bx4nTBGfnDG
Name Acetic acid, [[4-phenyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(2-methylphenyl)methylidene]hydrazide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 517.178375539 u
Formula C27H27N5O4S
InChI InChI=1S/C27H27N5O4S/c1-18-10-8-9-11-19(18)16-28-29-24(33)17-37-27-31-30-26(32(27)21-12-6-5-7-13-21)20-14-22(34-2)25(36-4)23(15-20)35-3/h5-16H,17H2,1-4H3,(H,29,33)/b28-16+
InChIKey WNQBLPDKLPGCOY-LQKURTRISA-N
Molecular Weight 517.604 g/mol
SMILES N(\N=C\C=1C(C)=CC=CC1)C(CSC=1N(C(=NN1)C=1C=C(OC)C(=C(C1)OC)OC)C1=CC=CC=C1)=O