5-Amino-N-(2,6-Difluorophenyl)-3-[(4-Sulfamoylphenyl)Amino]-1H-1,2,4-Triazole-1-Carbothioamide

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Formula C15H13F2N7O2S2
IUPAC Name 5-amino-n-(2,6-difluorophenyl)-3-(4-sulfamoylanilino)-4-aza-1-azonia-2-azanidacyclopenta-3,5-diene-1-carbothioamide
Molecular Mass 425.436 g·mol−1
Heat of Formation -142.2 ± 16.7 kJ·mol−1
Dipole Moment 6.70 ± 1.08 D
Volume 431.53 Å 3
Surface Area 389.52 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy -1.53 ± eV
Point Group Symmetry C1
Synonyms
  • 1-acyl-1h-[1,2,4]triazole-3,5-diamine analogue 3n
  • 5-amino-3-((4-(aminosulfonyl)phenyl)amino)-n-(2,6-difluorophenyl)-1h-1,2,4-triazole-1-carbothioamide
  • 5-amino-3-{[4-(aminosulfonyl)phenyl]amino}-n-(2,6-difluorophenyl)-1h-1,2,4-triazole-1-carbothioamide
  • 5-amino-n-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazole-1-carbothioamide
  • cdk1/2 inhibitor iii
  • dki
  • k00546
InChIKey ARIOBGGRZJITQX-UHFFFAOYSA-N
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