4-[(1R,2R)-3-(4-Fluorophenyl)-2-Hydroxy-1-(1H-1,2,4-Triazol-1-Yl)Propyl]Benzonitrile

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Properties Simple | Detailed

Formula C18H15FN4O
IUPAC Name 4-[(1r,2r)-1-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)-3-(4-fluorophenyl)-2-hydroxy-propyl]benzonitrile
Molecular Mass 322.336 g·mol−1
Heat of Formation 140.4 ± 16.7 kJ·mol−1
Dipole Moment 3.64 ± 1.08 D
Volume 381.01 Å 3
Surface Area 336.22 Å 2
HOMO Energy -10.00 ± 0.55 eV
LUMO Energy -1.28 ± eV
Point Group Symmetry C1
Synonyms
  • benzonitrile, 4-((1r,2r)-3-(4-fluorophenyl)-2-hydroxy-1-(1h-1,2,4-triazol-1-yl)propyl)-, rel-
  • benzonitrile, 4-(3-(4-fluorophenyl)-2-hydroxy-1-(1h-1,2,4-triazol-1-yl)propyl)-, (r*,r*)-
  • mpv 2213ad
CAS Number(s)
  • 160146-16-7
InChIKey SLJZVZKQYSKYNV-QZTJIDSGSA-N
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