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2-[(5-{[2-(4-Chlorophenyl)-2-oxoethyl]thio}-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-4-{[(1E)-(2-hydroxyphenyl)methylene]amino}-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

View entire compound with spectra: 1 MS (GC)

2-[(5-{[2-(4-Chlorophenyl)-2-oxoethyl]thio}-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-4-{[(1E)-(2-hydroxyphenyl)methylene]amino}-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
SpectraBase Compound ID 6DhEKRy2fI9
InChI InChI=1S/C27H22ClN7O3S/c1-18-32-33(27(38)35(18)29-15-20-7-5-6-10-23(20)36)16-25-30-31-26(34(25)22-8-3-2-4-9-22)39-17-24(37)19-11-13-21(28)14-12-19/h2-15,36H,16-17H2,1H3/b29-15+
InChIKey KGCFEIOSUCQAHB-WKULSOCRSA-N
Mol Weight 560.03 g/mol
Molecular Formula C27H22ClN7O3S
Exact Mass 559.119336 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID F5tQATPoc8B
Name 2-[(5-{[2-(4-Chlorophenyl)-2-oxoethyl]thio}-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-4-{[(1E)-(2-hydroxyphenyl)methylene]amino}-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 559.119336467 u
Formula C27H22ClN7O3S
InChI InChI=1S/C27H22ClN7O3S/c1-18-32-33(27(38)35(18)29-15-20-7-5-6-10-23(20)36)16-25-30-31-26(34(25)22-8-3-2-4-9-22)39-17-24(37)19-11-13-21(28)14-12-19/h2-15,36H,16-17H2,1H3/b29-15+
InChIKey KGCFEIOSUCQAHB-WKULSOCRSA-N
Ionization Type EI
Literature Reference DOI 10.1002/jhet.4560
Molecular Weight 560.032 g/mol
SMILES OC1=C(\C=N\N2C(=NN(CC=3N(C(SCC(C4=CC=C(C=C4)Cl)=O)=NN3)C3=CC=CC=C3)C2=O)C)C=CC=C1
SPLASH splash10-03di-0004690000-b0cb141bbf162c5c142e
Source of Spectrum Y-60-59-8 (DOI: 10.1002/jhet.4560)
Wiley ID 1892516