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7-[(5-Mercapto-4-benzyl-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-propyl-2H-1-benzopyran-2-one
SpectraBase Compound ID 8Qf1UKKu3ze
InChI InChI=1S/C23H23N3O3S/c1-3-7-17-12-21(27)29-22-15(2)19(11-10-18(17)22)28-14-20-24-25-23(30)26(20)13-16-8-5-4-6-9-16/h4-6,8-12H,3,7,13-14H2,1-2H3,(H,25,30)
InChIKey PDOKPTUSNHONEN-UHFFFAOYSA-N
Mol Weight 421.52 g/mol
Molecular Formula C23H23N3O3S
Exact Mass 421.146013 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2KbEaBYrBgQ
Name 7-[(5-Mercapto-4-benzyl-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-propyl-2H-1-benzopyran-2-one
Comments Less than 3 mono-isotopic peaks
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Formula C23H23N3O3S
InChI InChI=1S/C23H23N3O3S/c1-3-7-17-12-21(27)29-22-15(2)19(11-10-18(17)22)28-14-20-24-25-23(30)26(20)13-16-8-5-4-6-9-16/h4-6,8-12H,3,7,13-14H2,1-2H3,(H,25,30)
InChIKey PDOKPTUSNHONEN-UHFFFAOYSA-N
Molecular Weight 421.515 g/mol
SMILES Sc1[n](c(nn1)COc1c(c2OC(=O)C=C(c2cc1)CCC)C)Cc1ccccc1
SPLASH splash10-00di-0000900000-e8dff0aa10e56010d8eb
Source of Spectrum F2-45-3956-6c
Synonyms 8-methyl-7-[[4-(phenylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-propyl-1-benzopyran-2-one 7-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-propylchromen-2-one 7-[(4-benzyl-5-thioxo-1H-1,2,4-triazol-3-yl)methoxy]-8-methyl-4-propyl-chromen-2-one 8-methyl-7-[[4-(phenylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-propyl-chromen-2-one
Wiley ID 1689391