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5-{{[5-hydroxy-4-(alpha,alpha,alpha-trifluoro-o-tolyl)-4H-1,2,4-triazol-3-yl]thio}methyl}-3-isoxazolecarboxylic acid, ethyl ester

View entire compound with spectra: 2 NMR, and 1 FTIR

5-{{[5-hydroxy-4-(alpha,alpha,alpha-trifluoro-o-tolyl)-4H-1,2,4-triazol-3-yl]thio}methyl}-3-isoxazolecarboxylic acid, ethyl ester
SpectraBase Compound ID 3VFAIwGKVb5
InChI InChI=1S/C16H13F3N4O4S/c1-2-26-13(24)11-7-9(27-22-11)8-28-15-21-20-14(25)23(15)12-6-4-3-5-10(12)16(17,18)19/h3-7H,2,8H2,1H3,(H,20,25)
InChIKey OWZJENAMSYFSBQ-UHFFFAOYSA-N
Mol Weight 414.36 g/mol
Molecular Formula C16H13F3N4O4S
Exact Mass 414.060961 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID FiyjGbr96fm
Name 5-{{[5-HYDROXY-4-(alpha,alpha,alpha-TRIFLUORO-o-TOLYL)-4H-1,2,4-TRIAZOL-3-YL]THIO}METHYL}-3-ISOXAZOLECARBOXYLIC ACID, ETHYL ESTER
Source of Sample Maybridge Chemical Company Ltd., North Cornwall, England
Copyright Copyright © 1991-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H13F3N4O4S
InChI InChI=1S/C16H13F3N4O4S/c1-2-26-13(24)11-7-9(27-22-11)8-28-15-21-20-14(25)23(15)12-6-4-3-5-10(12)16(17,18)19/h3-7H,2,8H2,1H3,(H,20,25)
InChIKey OWZJENAMSYFSBQ-UHFFFAOYSA-N
Instrument Name BRUKER AC-300
Melting Point 138-139C
Molecular Weight 414.37
Solvent Polysol; Reference=TMS; Temperature 297K