5-{[(2S,3S)-2-{[3,5-Bis(Trifluoromethyl)Benzyl]Oxy}-3-Phenyl-4-Morpholinyl]Methyl}-1,2-Dihydro-3H-1,2,4-Triazol-3-One

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Properties Simple | Detailed

Formula C22H20F6N4O3
IUPAC Name 5-[[(2s,3s,4s)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-morpholin-4-yl]methyl]-1,2,4-triazole-1,2-diium-3-one
Molecular Mass 502.410 g·mol−1
Heat of Formation -1428.6 ± 16.7 kJ·mol−1
Dipole Moment 6.56 ± 1.08 D
Volume 533.95 Å 3
Surface Area 402.44 Å 2
HOMO Energy -9.63 ± 0.55 eV
LUMO Energy -1.41 ± eV
Point Group Symmetry C1
Synonyms
  • 5-[[(2s,3s)-2-[3,5-bis(trifluoromethyl)benzyl]oxy-3-phenyl-morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
  • 5-[[(2s,3s)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-4-morpholinyl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
  • 5-[[(2s,3s)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
  • 5-[[(2s,3s)-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
  • l742694
InChIKey OYKIXMQKLMUJEK-RBUKOAKNSA-N
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