1-[1-(3-Chloro-4-Hydroxyphenyl)-3-(2-Methyl-2-Propanyl)-1H-Pyrazol-5-Yl]-3-{2-[(3-{2-[(2-Hydroxyethyl)Sulfanyl]Phenyl}[1,2,4]Triazolo[4,3-A]Pyridin-6-Yl)Sulfanyl]Benzyl}Urea

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Properties Simple | Detailed

Formula C23H16ClN7O3S2+
IUPAC Name 6-chloro-4-(7-ethynyl-4-isocyanato-2-aza-3-azoniabicyclo[3.2.0]hepta-2,4-dien-3-yl)hexa-1,5-diyn-1-ol; hydroxy-[[2-[2-[3-(sulfoniumylidynemethyl)-3h-1,2,4-triazol-4-ium-4-yl]ethynylsulfanyl]cyclopropen-1-yl]methyl]ammonium
Molecular Mass 538.001 g·mol−1
Heat of Formation 2837.6 ± 16.7 kJ·mol−1
Dipole Moment 9.02 ± 1.08 D
Volume 548.73 Å 3
Surface Area 423.42 Å 2
HOMO Energy -8.54 ± 0.55 eV
LUMO Energy -2.61 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[5-tert-butyl-2-(3-chloro-4-hydroxy-phenyl)pyrazol-3-yl]-3-[2-[[3-[2-(2-hydroxyethylthio)phenyl]-[1,2,4]triazolo[3,4-f]pyridin-6-yl]thio]benzyl]urea
  • 1-[5-tert-butyl-2-(3-chloro-4-hydroxy-phenyl)pyrazol-3-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[3,4-f]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
  • 1-[5-tert-butyl-2-(3-chloro-4-hydroxyphenyl)-3-pyrazolyl]-3-[[2-[[3-[2-(2-hydroxyethylthio)phenyl]-[1,2,4]triazolo[3,4-f]pyridin-6-yl]thio]phenyl]methyl]urea
  • 1-[5-tert-butyl-2-(3-chloro-4-hydroxyphenyl)pyrazol-3-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[3,4-f]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
InChIKey VGEXRDWWPSGZDH-UHFFFAOYSA-N
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