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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

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8ZWvjAzXU85
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
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
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 c1([n](c(nn1)SCC(c1cc(N(=O)=O)ccc1)=O)N=C1C=C(C(C)(C)C)C(C(=C1)C(C)(C)C)=O)-c1cnccc1
SPLASH splash10-0uxr-0982100000-fb927469b5f7f660a511
Source of Spectrum O1-45-144-5e
Wiley ID 1690315