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3,5-bis[(4-Nitrobenzyl)thio]-1-phenyl-1,2,4-triazole

View entire compound with spectra: 2 NMR, and 1 MS (GC)

3,5-bis[(4-Nitrobenzyl)thio]-1-phenyl-1,2,4-triazole
SpectraBase Compound ID 7bSTHYO4ZZs
InChI InChI=1S/C22H17N5O4S2/c28-26(29)19-10-6-16(7-11-19)14-32-21-23-22(25(24-21)18-4-2-1-3-5-18)33-15-17-8-12-20(13-9-17)27(30)31/h1-13H,14-15H2
InChIKey OSEWPXHTZQIZPO-UHFFFAOYSA-N
Mol Weight 479.53 g/mol
Molecular Formula C22H17N5O4S2
Exact Mass 479.072196 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2l96EgqQF5K
Name 3,5-bis[(4-Nitrobenzyl)thio]-1-phenyl-1,2,4-triazole
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 479.072196391 u
Formula C22H17N5O4S2
InChI InChI=1S/C22H17N5O4S2/c28-26(29)19-10-6-16(7-11-19)14-32-21-23-22(25(24-21)18-4-2-1-3-5-18)33-15-17-8-12-20(13-9-17)27(30)31/h1-13H,14-15H2
InChIKey OSEWPXHTZQIZPO-UHFFFAOYSA-N
Molecular Weight 479.529 g/mol
SMILES C1=CC=C(N2C(=NC(=N2)SCC2=CC=C(N(=O)=O)C=C2)SCC2=CC=C(N(=O)=O)C=C2)C=C1