4-(4-{4-[(2R,3R)-3-(2,4-Difluorophenyl)-3-Hydroxy-4-(1H-1,2,4-Triazol-1-Yl)-2-Butanyl]-1-Piperazinyl}Phenyl)-2-[4-(Trifluoromethoxy)Benzyl]-2,4-Dihydro-3H-1,2,4-Triazol-3-One

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Properties Simple | Detailed

Formula C32H31F5N8O3
IUPAC Name 4-[4-[4-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-one
Molecular Mass 670.632 g·mol−1
Heat of Formation -847.0 ± 16.7 kJ·mol−1
Dipole Moment 6.89 ± 1.08 D
Volume 743.55 Å 3
Surface Area 590.93 Å 2
HOMO Energy -8.49 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(2,4-difluorophenyl)-3-(4-(4-(2-(4-trifluoromethoxybenzyl)-2h-1,2,4-triazol-3-one-4-yl)phenyl)piperazin-1-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol
  • 3h-1,2,4-triazol-3-one, 4-(4-(4-((1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl)-1-piperazinyl)phenyl)-2,4-dihydro-2-((4-(trifluoromethoxy)phenyl)methyl)-
  • 4-[4-[4-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-1-piperazinyl]phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-one
  • 4-[4-[4-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethoxy)benzyl]-1,2,4-triazol-3-one
  • 4-[4-[4-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4-triazol-3-one
  • syn-2869
CAS Number(s)
  • 210562-98-4
InChIKey HEAOYZUDBIUSJN-JPZYQRIQSA-N
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