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3-penten-2-one, 3-[[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-4-hydroxy-, (3E)-
SpectraBase Compound ID BeadOqAIxrq
InChI InChI=1S/C19H16ClN3O2S/c1-12(24)17(13(2)25)26-19-22-21-18(14-8-10-15(20)11-9-14)23(19)16-6-4-3-5-7-16/h3-11,24H,1-2H3/b17-12+
InChIKey NWBKGYDCPMJLKQ-SFQUDFHCSA-N
Mol Weight 385.87 g/mol
Molecular Formula C19H16ClN3O2S
Exact Mass 385.065176 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8lbRrt5tW0O
Name (E)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-hydroxy-pent-3-en-2-one
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Formula C19H16ClN3O2S
InChI InChI=1S/C19H16ClN3O2S/c1-12(24)17(13(2)25)26-19-22-21-18(14-8-10-15(20)11-9-14)23(19)16-6-4-3-5-7-16/h3-11,24H,1-2H3/b17-12+
InChIKey NWBKGYDCPMJLKQ-SFQUDFHCSA-N
Molecular Weight 385.869 g/mol
SMILES O\C(=C/(Sc1[n](c(-c2ccc(cc2)Cl)nn1)-c1ccccc1)C(=O)C)C
SPLASH splash10-0006-9511000000-85a844ef2b44471bf661
Synonyms (E)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-oxidanyl-pent-3-en-2-one (E)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-4-hydroxy-3-penten-2-one (E)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-4-hydroxy-pent-3-en-2-one
Wiley ID 1453001