Isavuconazole

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Properties Simple | Detailed

Formula C22H17F2N5OS
IUPAC Name 4-[2-[(1r,2r)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]thiazol-4-yl]benzonitrile
Molecular Mass 437.465 g·mol−1
Heat of Formation 98.0 ± 16.7 kJ·mol−1
Dipole Moment 7.22 ± 1.08 D
Volume 492.08 Å 3
Surface Area 405.66 Å 2
HOMO Energy -9.38 ± 0.55 eV
LUMO Energy -1.42 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[2-[(1r,2r)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile
  • 4-[2-[(1r,2r)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]thiazol-4-yl]benzonitrile
  • 4-[2-[(2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
  • bal-4815
  • benzonitrile, 4-[2-[(1r,2r)-2-(2,5-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]-
  • ro-0094815
InChIKey DDFOUSQFMYRUQK-RCDICMHDSA-N
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