3-(5-Amino-7-Oxo-3,7-Dihydro-2H-[1,2,3]Triazolo[4,5-D]Pyrimidin-2-Yl)-N-(3,5-Dichlorobenzyl)Benzamide

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Formula C18H13Cl2N7O2
IUPAC Name 3-(5-amino-7-oxo-3h-triazolo[4,5-d]pyrimidin-2-yl)-n-[(3,5-dichlorophenyl)methyl]benzamide
Molecular Mass 430.248 g·mol−1
Heat of Formation 247.3 ± 16.7 kJ·mol−1
Dipole Moment 4.85 ± 1.08 D
Volume 452.96 Å 3
Surface Area 408.07 Å 2
HOMO Energy -9.07 ± 0.55 eV
LUMO Energy -1.57 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-n-(3,5-dichlorobenzyl)-benzamide
  • 3-(5-amino-7-keto-3h-triazolo[5,4-d]pyrimidin-2-yl)-n-(3,5-dichlorobenzyl)benzamide
  • 3-(5-amino-7-oxo-3h-[1,2,3]triazolo[5,4-d]pyrimidin-2-yl)-n-[(3,5-dichlorophenyl)methyl]benzamide
  • 3-(5-amino-7-oxo-3h-triazolo[5,4-d]pyrimidin-2-yl)-n-[(3,5-dichlorophenyl)methyl]benzamide
  • 45p
InChIKey JMQTXEWNXSPEKX-UHFFFAOYSA-N
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