2-[(2R,3R)-3-(2,4-Difluorophenyl)-3-Hydroxy-4-(1H-1,2,4-Triazol-1-Yl)-2-Butanyl]-4-[4-(2,2,3,3-Tetrafluoropropoxy)Phenyl]-2,4-Dihydro-3H-1,2,4-Triazol-3-One

Molecule SVG Image

Properties Simple | Detailed

Formula C23H20F6N6O3
IUPAC Name 2-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one
Molecular Mass 542.434 g·mol−1
Heat of Formation -1171.8 ± 16.7 kJ·mol−1
Dipole Moment 5.66 ± 1.08 D
Volume 570.64 Å 3
Surface Area 474.69 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl)-4-(4-(2,2,3,3-tetrafluoropropoxy)phenyl)-3(2h,4h)-1,2,4-triazolone
  • 2-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one
  • tak-187
CAS Number(s)
  • 155432-64-7
InChIKey CBHTUKXHISWMTH-JLCFBVMHSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C N O F