7-(Butylamino)-2-[(5-Chloro-2-Methylphenyl)Amino]-5-Methyl-1H-[1,2,4]Triazolo[1,5-A]Pyrimidin-8-Ium

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Formula C17H21ClN6
IUPAC Name n'-butyl-n-(5-chloro-2-methylphenyl)-5-methyl-1h-[1,2,4]triazolo[5,1-b]pyrimidin-8-ium-2,7-diamine
Molecular Mass 344.842 g·mol−1
Heat of Formation 314.6 ± 16.7 kJ·mol−1
Dipole Moment 9.44 ± 1.08 D
Volume 407.25 Å 3
Surface Area 381.24 Å 2
HOMO Energy -8.52 ± 0.55 eV
LUMO Energy 2.58 ± eV
Point Group Symmetry C1
Synonyms
  • butyl-[2-[(5-chloro-2-methyl-phenyl)amino]-5-methyl-1h-[1,2,4]triazolo[5,1-b]pyrimidin-8-ium-7-yl]amine
  • n'-butyl-n-(5-chloro-2-methyl-phenyl)-5-methyl-1h-[1,2,4]triazolo[5,1-b]pyrimidin-8-ium-2,7-diamine
InChIKey PGCXDOVGAQXAAS-UHFFFAOYSA-O
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Elements H C Cl N