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3-{2-[3-(p-CHLOROPHENYL)-1,2,4-OXADIAZOL-5-YL]ETHYL}-4-(alpha,alpha,alpha,alpha',alpha',alpha'-HEXAFLUORO-3,5-XYLYL)-DELTA^2-1,2,4-TRIAZOLINE-5-THIONE

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 UV-Vis

3-{2-[3-(p-CHLOROPHENYL)-1,2,4-OXADIAZOL-5-YL]ETHYL}-4-(alpha,alpha,alpha,alpha',alpha',alpha'-HEXAFLUORO-3,5-XYLYL)-DELTA^2-1,2,4-TRIAZOLINE-5-THIONE
SpectraBase Compound ID 3Ikgq5aGBBz
InChI InChI=1S/C20H12ClF6N5OS/c21-13-3-1-10(2-4-13)17-28-16(33-31-17)6-5-15-29-30-18(34)32(15)14-8-11(19(22,23)24)7-12(9-14)20(25,26)27/h1-4,7-9H,5-6H2,(H,30,34)
InChIKey KWVSWWMSWCHKPW-UHFFFAOYSA-N
Mol Weight 519.85 g/mol
Molecular Formula C20H12ClF6N5OS
Exact Mass 519.035528 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ko34JHaGmx
Name 3-{2-[3-(p-Chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-(alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-3,5-xylyl)-delta square-1,2,4-triazoline-5-thione
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 519.035527877 u
Formula C20H12ClF6N5OS
InChI InChI=1S/C20H12ClF6N5OS/c21-13-3-1-10(2-4-13)17-28-16(33-31-17)6-5-15-29-30-18(34)32(15)14-8-11(19(22,23)24)7-12(9-14)20(25,26)27/h1-4,7-9H,5-6H2,(H,30,34)
InChIKey KWVSWWMSWCHKPW-UHFFFAOYSA-N
Molecular Weight 519.853 g/mol
SMILES N1N=C(N(C=2C=C(C=C(C2)C(F)(F)F)C(F)(F)F)C1=S)CCC=1ON=C(N1)C=1C=CC(=CC1)Cl