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2,6-Di-tert-butyl-4-[3-(2-oxo-2-(3-nitrophenyl)-ethylsulfanyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-4-ylimino]-cyclohexa-2,5-dien-1-one

View entire compound with spectra: 1 NMR, and 1 MS (GC)

2,6-Di-tert-butyl-4-[3-(2-oxo-2-(3-nitrophenyl)-ethylsulfanyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-4-ylimino]-cyclohexa-2,5-dien-1-one
SpectraBase Compound ID Iz8URBmHXth
InChI InChI=1S/C29H30N6O4S/c1-28(2,3)22-14-20(15-23(25(22)37)29(4,5)6)33-34-26(19-10-8-12-30-16-19)31-32-27(34)40-17-24(36)18-9-7-11-21(13-18)35(38)39/h7-16H,17H2,1-6H3
InChIKey XBVLOFBLPJZJFT-UHFFFAOYSA-N
Mol Weight 558.66 g/mol
Molecular Formula C29H30N6O4S
Exact Mass 558.204925 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GjNNtSV46KI
Name 2,6-di-Tert-butyl-4-[3-(2-oxo-2-(3-nitrophenyl)-ethylsulfanyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-4-ylimino]-cyclohexa-2,5-dien-1-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 558.204924640 u
Formula C29H30N6O4S
InChI InChI=1S/C29H30N6O4S/c1-28(2,3)22-14-20(15-23(25(22)37)29(4,5)6)33-34-26(19-10-8-12-30-16-19)31-32-27(34)40-17-24(36)18-9-7-11-21(13-18)35(38)39/h7-16H,17H2,1-6H3
InChIKey XBVLOFBLPJZJFT-UHFFFAOYSA-N
Molecular Weight 558.657 g/mol
SMILES C=1(N(C(=NN1)SCC(C=1C=C(N(=O)=O)C=CC1)=O)N=C1C=C(C(C)(C)C)C(C(=C1)C(C)(C)C)=O)C=1C=NC=CC1