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2-{[5-(anilinomethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-1,3-benzodioxol-5-ylmethylidene]acetohydrazide

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2-{[5-(anilinomethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-1,3-benzodioxol-5-ylmethylidene]acetohydrazide
SpectraBase Compound ID DZwQO4ROCA8
InChI InChI=1S/C25H22N6O3S/c32-24(29-27-14-18-11-12-21-22(13-18)34-17-33-21)16-35-25-30-28-23(15-26-19-7-3-1-4-8-19)31(25)20-9-5-2-6-10-20/h1-14,26H,15-17H2,(H,29,32)/b27-14+
InChIKey ZPBWBJFBDASEFP-MZJWZYIUSA-N
Mol Weight 486.55 g/mol
Molecular Formula C25H22N6O3S
Exact Mass 486.14741 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6nL1ezKCekk
Name 2-{[5-(Anilinomethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-1,3-benzodioxol-5-ylmethylidene]acetohydrazide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 486.147409763 u
Formula C25H22N6O3S
InChI InChI=1S/C25H22N6O3S/c32-24(29-27-14-18-11-12-21-22(13-18)34-17-33-21)16-35-25-30-28-23(15-26-19-7-3-1-4-8-19)31(25)20-9-5-2-6-10-20/h1-14,26H,15-17H2,(H,29,32)/b27-14+
InChIKey ZPBWBJFBDASEFP-MZJWZYIUSA-N
Molecular Weight 486.550 g/mol
SMILES N(CC=1N(C(SCC(N\N=C\C=2C=C3OCOC3=CC2)=O)=NN1)C1=CC=CC=C1)C1=CC=CC=C1