7-Chloro-3-[(2R,3R)-3-(2,4-Difluorophenyl)-3-Hydroxy-4-(1H-1,2,4-Triazol-1-Yl)-2-Butanyl]-4(3H)-Quinazolinone

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Properties Simple | Detailed

Formula C20H16ClF2N5O2
IUPAC Name 3-[(1r,2r)-3-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-propyl]-7-chloro-quinazolin-4-one
Molecular Mass 431.823 g·mol−1
Heat of Formation -322.6 ± 16.7 kJ·mol−1
Dipole Moment 4.35 ± 1.08 D
Volume 458.51 Å 3
Surface Area 371.92 Å 2
HOMO Energy -9.84 ± 0.55 eV
LUMO Energy -1.46 ± eV
Point Group Symmetry C1
Synonyms
  • 7-chloro-3-((1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl)quinazolin-4(3h)-one
  • 7-chloro-3-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-4-quinazolinone
  • 7-chloro-3-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]quinazolin-4-one
  • 7-chloro-3-[(2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
  • albaconazol
CAS Number(s)
  • 187949-02-6
InChIKey UHIXWHUVLCAJQL-MPBGBICISA-N
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Elements C F H Cl O N