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

View entire compound with spectra: 1 MS (GC)

2,6-Di-tert-butyl-4-[3-(2-oxo-2-phenylethylsulfanyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-4-ylimino]-cyclohexa-2,5-dien-1-one
SpectraBase Compound ID 1KOC0dVLk9L
InChI InChI=1S/C29H31N5O2S/c1-28(2,3)22-15-21(16-23(25(22)36)29(4,5)6)33-34-26(20-13-10-14-30-17-20)31-32-27(34)37-18-24(35)19-11-8-7-9-12-19/h7-17H,18H2,1-6H3
InChIKey NRBPEUHAQZFHEQ-UHFFFAOYSA-N
Mol Weight 513.66 g/mol
Molecular Formula C29H31N5O2S
Exact Mass 513.219846 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KRlCpFylKMh
Name 2,6-Di-tert-butyl-4-[3-(2-oxo-2-phenylethylsulfanyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-4-ylimino]-cyclohexa-2,5-dien-1-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H31N5O2S
InChI InChI=1S/C29H31N5O2S/c1-28(2,3)22-15-21(16-23(25(22)36)29(4,5)6)33-34-26(20-13-10-14-30-17-20)31-32-27(34)37-18-24(35)19-11-8-7-9-12-19/h7-17H,18H2,1-6H3
InChIKey NRBPEUHAQZFHEQ-UHFFFAOYSA-N
Molecular Weight 513.660 g/mol
SMILES c1([n](c(nn1)SCC(=O)c1ccccc1)N=C1C=C(C(C)(C)C)C(C(=C1)C(C)(C)C)=O)-c1cnccc1
SPLASH splash10-0a4i-0950100000-9a5f1d165ce54b3a5c59
Source of Spectrum O1-45-143-5d
Wiley ID 1690316