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4-[2-(4-Amino-5-trifluoromethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
SpectraBase Compound ID 8FbcarcwXlE
InChI InChI=1S/C13H12F3N5O3S/c1-24-10(23)7-2-4-8(5-3-7)18-9(22)6-25-12-20-19-11(21(12)17)13(14,15)16/h2-5H,6,17H2,1H3,(H,18,22)
InChIKey XWCWCFHSTRXQML-UHFFFAOYSA-N
Mol Weight 375.33 g/mol
Molecular Formula C13H12F3N5O3S
Exact Mass 375.061295 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GicSBQxcHHU
Name 4-[2-(4-Amino-5-trifluoromethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
Alternate Name(s) 4-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid methyl ester 4-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoic acid methyl ester Methyl 4-[(([4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl)acetyl)amino]benzoate Methyl 4-[2-[[4-azanyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoylamino]benzoate Methyl 4-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
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Formula C13H12F3N5O3S
InChI InChI=1S/C13H12F3N5O3S/c1-24-10(23)7-2-4-8(5-3-7)18-9(22)6-25-12-20-19-11(21(12)17)13(14,15)16/h2-5H,6,17H2,1H3,(H,18,22)
InChIKey XWCWCFHSTRXQML-UHFFFAOYSA-N
Molecular Weight 375.326 g/mol
SMILES N(C(CSc1nnc([n]1N)C(F)(F)F)=O)c1ccc(C(=O)OC)cc1
SPLASH splash10-0059-2930000000-d17628ee396e5368036f
Wiley ID 1461747