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3-(5-Amino-3-[methylthio]-1H-1,2,4-triazol-1-yl)-5-(4-methoxybenzylidene)-7-phenyl-5H-imidazo[2,1-c][1,2,4]triazol-6(7H)-one

View entire compound with spectra: 1 MS (GC)

3-(5-Amino-3-[methylthio]-1H-1,2,4-triazol-1-yl)-5-(4-methoxybenzylidene)-7-phenyl-5H-imidazo[2,1-c][1,2,4]triazol-6(7H)-one
SpectraBase Compound ID Gxr78GGJN0a
InChI InChI=1S/C21H18N8O2S/c1-31-15-10-8-13(9-11-15)12-16-17(30)27(14-6-4-3-5-7-14)20-24-25-21(28(16)20)29-18(22)23-19(26-29)32-2/h3-12H,1-2H3,(H2,22,23,26)
InChIKey HMBZMHZMYGAFIM-UHFFFAOYSA-N
Mol Weight 446.49 g/mol
Molecular Formula C21H18N8O2S
Exact Mass 446.127343 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3bmQlqNjcD0
Name 3-(5-Amino-3-[methylthio]-1H-1,2,4-triazol-1-yl)-5-(4-methoxybenzylidene)-7-phenyl-5H-imidazo[2,1-c][1,2,4]triazol-6(7H)-one
Appearance Brown powder
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.127343024 u
Formula C21H18N8O2S
InChI InChI=1S/C21H18N8O2S/c1-31-15-10-8-13(9-11-15)12-16-17(30)27(14-6-4-3-5-7-14)20-24-25-21(28(16)20)29-18(22)23-19(26-29)32-2/h3-12H,1-2H3,(H2,22,23,26)
InChIKey HMBZMHZMYGAFIM-UHFFFAOYSA-N
Instrument Name Schimadzu GC/MS-QP5050A
Ionization Type EI
Literature Reference DOI 10.1002/jhet.4552
Molecular Weight 446.489 g/mol
SMILES NC=1N(C2=NN=C3N2C(C(N3C2=CC=CC=C2)=O)=CC2=CC=C(C=C2)OC)N=C(N1)SC
SPLASH splash10-000b-6549600000-73bdbf47328f0a56a6b4
Source of Spectrum Y-59-SM10-4 (DOI: 10.1002/jhet.4552)
Wiley ID 1892429