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#7I;5-METHYL-3-[PARA-(8'-(4-METHYLPHENYL)-7',8'-DIHYDRO-S-[1,2,4]-TRIAZOLO-[3,4-B]-1,3,4-THIADIAZEPINE-6'-YL)-PHENYL]-3H-2-OXO-DELTA(4)-1,3,4-OXADIAZOLE

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

#7I;5-METHYL-3-[PARA-(8'-(4-METHYLPHENYL)-7',8'-DIHYDRO-S-[1,2,4]-TRIAZOLO-[3,4-B]-1,3,4-THIADIAZEPINE-6'-YL)-PHENYL]-3H-2-OXO-DELTA(4)-1,3,4-OXADIAZOLE
SpectraBase Compound ID Ch6HXGyotwk
InChI InChI=1S/C21H18N6O2S/c1-13-3-5-16(6-4-13)19-11-18(25-26-12-22-23-20(26)30-19)15-7-9-17(10-8-15)27-21(28)29-14(2)24-27/h3-10,12,19H,11H2,1-2H3
InChIKey YKCHLBICTFMZON-UHFFFAOYSA-N
Mol Weight 418.48 g/mol
Molecular Formula C21H18N6O2S
Exact Mass 418.121195 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DtEBK7tYUNy
Name 5-Methyl-3-[p-( 8'--7',8'-dihydro-S-[1,2,4]-triazolo[3,4-b]-(1,3,4-thiadiazepin-6'-yl)-phenyl]-3H-2-oxo-.delta(4).-1,3,4-oxadiazole
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Formula C21H18N6O2S
InChI InChI=1S/C21H18N6O2S/c1-13-3-5-16(6-4-13)19-11-18(25-26-12-22-23-20(26)30-19)15-7-9-17(10-8-15)27-21(28)29-14(2)24-27/h3-10,12,19H,11H2,1-2H3
InChIKey YKCHLBICTFMZON-UHFFFAOYSA-N
Molecular Weight 418.475 g/mol
SMILES c12[n](N=C(CC(S2)c2ccc(cc2)C)c2ccc(N3C(OC(=N3)C)=O)cc2)cnn1
SPLASH splash10-00kf-0091300000-af3907e057d08c4520e5
Source of Spectrum AJ-43-348-7
Synonyms 5-Methyl-3-[4-[8-(4-methylphenyl)-7,8-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-yl]phenyl]-1,3,4-oxadiazol-2-one
Wiley ID 1593902