S-[3-(Trifluoromethyl)-1H-1,2,4-Triazol-5-Yl] 5-(Phenylethynyl)-2-Furancarbothioate

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Formula C16H8F3N3O2S
IUPAC Name s-[5-(trifluoromethyl)-1h-1,2,4-triazol-3-yl] 5-(2-phenylethynyl)furan-2-carbothioate
Molecular Mass 363.314 g·mol−1
Heat of Formation -220.2 ± 16.7 kJ·mol−1
Dipole Moment 9.81 ± 1.08 D
Volume 373.28 Å 3
Surface Area 357.58 Å 2
HOMO Energy -9.47 ± 0.55 eV
LUMO Energy -1.80 ± eV
Point Group Symmetry C1
Synonyms
  • f3f
  • km 08667
  • s-[5-(trifluoromethyl)-4h-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
  • sr-01000643340-1
InChIKey VNGWUVBXUIDQTK-UHFFFAOYSA-N
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