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3-[(3,4-dimethoxybenzyl)sulfanyl]-4-methyl-5-(4-nitrophenyl)-4H-1,2,4-triazole

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

3-[(3,4-dimethoxybenzyl)sulfanyl]-4-methyl-5-(4-nitrophenyl)-4H-1,2,4-triazole
SpectraBase Compound ID 9gZd2dx5RTW
InChI InChI=1S/C18H18N4O4S/c1-21-17(13-5-7-14(8-6-13)22(23)24)19-20-18(21)27-11-12-4-9-15(25-2)16(10-12)26-3/h4-10H,11H2,1-3H3
InChIKey LWHJNTXWVAQJMC-UHFFFAOYSA-N
Mol Weight 386.43 g/mol
Molecular Formula C18H18N4O4S
Exact Mass 386.104876 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 62GfF67Uyqa
Name 3-[(3,4-dimethoxyphenyl)methylsulfanyl]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole
Alternate Name(s) 3-[(3,4-dimethoxyphenyl)methylthio]-4-methyl-5-(4-nitrophenyl)-1,2,4-triazole 4-Methyl-3-(4-nitrophenyl)-5-(veratrylthio)-1,2,4-triazole
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Formula C18H18N4O4S
InChI InChI=1S/C18H18N4O4S/c1-21-17(13-5-7-14(8-6-13)22(23)24)19-20-18(21)27-11-12-4-9-15(25-2)16(10-12)26-3/h4-10H,11H2,1-3H3
InChIKey LWHJNTXWVAQJMC-UHFFFAOYSA-N
Molecular Weight 386.426 g/mol
SMILES COc1ccc(cc1OC)CSc1[n](c(nn1)-c1ccc(N(=O)=O)cc1)C
SPLASH splash10-0udi-1900000000-d1b0de09893080b5bc92
Wiley ID 1452476