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-(Trifluoromethyl)Benzyl]-2,4-Dihydro-3H-1,2,4-Triazol-3-One

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Properties Simple | Detailed

Formula C32H31F5N8O2
IUPAC Name 4-[4-[4-[(2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
Molecular Mass 654.633 g·mol−1
Heat of Formation -675.8 ± 16.7 kJ·mol−1
Dipole Moment 5.95 ± 1.08 D
Volume 728.27 Å 3
Surface Area 565.72 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy -0.88 ± eV
Point Group Symmetry C1
Synonyms
  • 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-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
  • syn-2836
CAS Number(s)
  • 210562-94-0
InChIKey RKIFSGOQLRESME-JPZYQRIQSA-N
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