(2S,3S)-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 (2s,3s)-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 -650.4 ± 16.7 kJ·mol−1
Dipole Moment 9.79 ± 1.08 D
Volume 353.15 Å 3
Surface Area 284.17 Å 2
HOMO Energy -9.92 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s)-2-(2,4-difluorophenyl)-3-mesyl-1-(1,2,4-triazol-1-yl)butan-2-ol
  • (s,s)-sch 39304
  • (s,s)1-[1-(methylsulfonyl)ethyl]-1-[1- triazolomethyl]-2,4-difluorophenylmethanol
  • 1h-1,2,4-triazole-1-ethanol, .alpha.-(2,4-difluorophenyl)-.alpha.-[(1s)-1-(methylsulfonyl)ethyl]-, (.alpha.s)-
  • 1h-1,2,4-triazole-1-ethanol, alpha-(2,4-difluorophenyl)-alpha-((1s)-1-(methylsulfonyl)ethyl)-, (alphas)-
  • 1h-1,2,4-triazole-1-ethanol, alpha-(2,4-difluorophenyl)-alpha-(1-(methylsulfonyl)ethyl)-, (s-(r*,r*))-
  • sch 42426
  • sch42426
  • sm8668(s isomer)
CAS Number(s)
  • 134779-41-2
InChIKey HFGZFHCWKKQGIS-ZANVPECISA-N
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