4-{[6-(4-Fluorophenyl)[1,2,4]Triazolo[4,3-B][1,2,4]Triazin-3-Yl]Methyl}Phenol

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Formula C17H13FN5O+
IUPAC Name 4-[[6-(4-fluorophenyl)-2h-[1,2,4]triazolo[4,3-b][1,2,4]triazin-4-ium-3-yl]methyl]phenol
Molecular Mass 322.316 g·mol−1
Heat of Formation 301.4 ± 16.7 kJ·mol−1
Dipole Moment 4.83 ± 1.08 D
Volume 361.84 Å 3
Surface Area 317.85 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy 1.27 ± eV
Point Group Symmetry C1
InChIKey NBRHZLRAQNRJSZ-UHFFFAOYSA-O
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