(2R,3R)-2-(2,4-Difluorophenyl)-3-(Methylsulfonyl)-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanol

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Properties Simple | Detailed

Formula C13H15F2N3O3S
IUPAC Name (2r,3r)-1-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)-2-(2,4-difluorophenyl)-3-methylsulfonyl-butan-2-ol
Molecular Mass 331.338 g·mol−1
Heat of Formation -614.3 ± 16.7 kJ·mol−1
Dipole Moment 8.31 ± 1.08 D
Volume 357.19 Å 3
Surface Area 290.43 Å 2
HOMO Energy -9.84 ± 0.55 eV
LUMO Energy -0.37 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r)-2-(2,4-difluorophenyl)-3-mesyl-1-(1,2,4-triazol-1-yl)butan-2-ol
  • (2r,3r)-2-(2,4-difluorophenyl)-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol
  • (r,r)1-[1-(methylsulfonyl)ethyl]-1-[1- triazolomethyl]-2,4-difluorophenylmethanol
  • rr-sch39304
  • sch-39304
  • sch-42426
  • sch-42427
  • sch42427
  • sm-9164
  • sm8668 (*r isomer*)
InChIKey HFGZFHCWKKQGIS-NOZJJQNGSA-N
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