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4-[(E)-(4-Chloro-3-nitrobenzylidene)-amino]-5-(3,4,5-trimethoxybenzyl)-4H-1,2,4-triazole-3-thiol

View entire compound with spectra: 1 MS (GC)

4-[(E)-(4-Chloro-3-nitrobenzylidene)-amino]-5-(3,4,5-trimethoxybenzyl)-4H-1,2,4-triazole-3-thiol
SpectraBase Compound ID Fp2DwkHPShF
InChI InChI=1S/C19H18ClN5O5S/c1-28-15-7-12(8-16(29-2)18(15)30-3)9-17-22-23-19(31)24(17)21-10-11-4-5-13(20)14(6-11)25(26)27/h4-8,10H,9H2,1-3H3,(H,23,31)/b21-10+
InChIKey KECOUMPKDNCZDZ-UFFVCSGVSA-N
Mol Weight 463.9 g/mol
Molecular Formula C19H18ClN5O5S
Exact Mass 463.071718 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 53DnuhZwyu
Name 4-[(E)-(4-Chloro-3-nitrobenzylidene)-amino]-5-(3,4,5-trimethoxybenzyl)-4H-1,2,4-triazole-3-thiol
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C19H18ClN5O5S
InChI InChI=1S/C19H18ClN5O5S/c1-28-15-7-12(8-16(29-2)18(15)30-3)9-17-22-23-19(31)24(17)21-10-11-4-5-13(20)14(6-11)25(26)27/h4-8,10H,9H2,1-3H3,(H,23,31)/b21-10+
InChIKey KECOUMPKDNCZDZ-UFFVCSGVSA-N
Literature Reference DOI 10.1002/cbdv.201700518
Molecular Weight 463.896 g/mol
SMILES Sc1nnc([n]1\N=C\c1ccc(c(c1)[N+](=O)[O-])Cl)Cc1cc(c(c(c1)OC)OC)OC
SPLASH splash10-00lr-7980100000-1f7c52a97e8063f76fee
Source of Spectrum CBD-15-SM13-A_22
Synonyms (E)-4-((4-chloro-3-nitrobenzylidene)amino)-5-(3,4,5-trimethoxybenzyl)-4H-1,2,4-triazole-3-thiol
Wiley ID 1813229