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2,6-Di-tert-butyl-4-[5-(pyridin-3-yl)-3-sulfanyl-4H-1,2,4-triazole-4-ylimino]cyclohexa-2,5-dienone

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2,6-Di-tert-butyl-4-[5-(pyridin-3-yl)-3-sulfanyl-4H-1,2,4-triazole-4-ylimino]cyclohexa-2,5-dienone
SpectraBase Compound ID Bxf7f42UNar
InChI InChI=1S/C21H25N5OS/c1-20(2,3)15-10-14(11-16(17(15)27)21(4,5)6)25-26-18(23-24-19(26)28)13-8-7-9-22-12-13/h7-12H,1-6H3,(H,24,28)
InChIKey JUMUSQJNIJBCKF-UHFFFAOYSA-N
Mol Weight 395.53 g/mol
Molecular Formula C21H25N5OS
Exact Mass 395.177982 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KoFzbXsfjv7
Name 2,6-di-Tert-butyl-4-[5-(pyridin-3-yl)-3-sulfanyl-4H-1,2,4-triazole-4-ylimino]cyclohexa-2,5-dienone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 395.177981618 u
Formula C21H25N5OS
InChI InChI=1S/C21H25N5OS/c1-20(2,3)15-10-14(11-16(17(15)27)21(4,5)6)25-26-18(23-24-19(26)28)13-8-7-9-22-12-13/h7-12H,1-6H3,(H,24,28)
InChIKey JUMUSQJNIJBCKF-UHFFFAOYSA-N
Molecular Weight 395.525 g/mol
SMILES C=1(N(C(=NN1)S)N=C1C=C(C(C)(C)C)C(C(=C1)C(C)(C)C)=O)C=1C=NC=CC1