N-(2,6-Difluorobenzyl)-3-({[4-Propyl-5-(4-Pyrimidinyl)-4H-1,2,4-Triazol-3-Yl]Methyl}Amino)Benzamide

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Properties Simple | Detailed

Formula C24H23F2N7O
IUPAC Name n-[(2,6-difluorophenyl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-2-aza-4-azonia-1-azanidacyclopenta-2,4-dien-3-yl)methylamino]benzamide
Molecular Mass 463.483 g·mol−1
Heat of Formation -19.2 ± 16.7 kJ·mol−1
Dipole Moment 6.70 ± 1.08 D
Volume 536.61 Å 3
Surface Area 463.13 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy 1.76 ± eV
Point Group Symmetry C1
Synonyms
  • n-(2,6-difluorobenzyl)-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
  • n-[(2,6-difluorophenyl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
  • n-[(2,6-difluorophenyl)methyl]-3-[[4-propyl-5-(4-pyrimidinyl)-1,2,4-triazol-3-yl]methylamino]benzamide
InChIKey VWBSMGFTNCQOMB-UHFFFAOYSA-N
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