4-{4-[3-(1H-Imidazol-1-Yl)Propyl]-5-Methyl-4H-1,2,4-Triazol-3-Yl}-1-Methyl-1H-Pyrazol-5-Amine

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Properties Simple | Detailed

Formula C13H18N8
IUPAC Name 4-[4-[3-(4h-imidazol-3-ium-4-ylium-3-yl)propyl]-5-methyl-2-aza-4-azonia-1-azanidacyclopenta-2,4-dien-3-yl]-1-methyl-3h-pyrazol-1-ium-3-ylium-5-amine
Molecular Mass 286.336 g·mol−1
Heat of Formation 479.7 ± 16.7 kJ·mol−1
Dipole Moment 5.14 ± 1.08 D
Volume 350.03 Å 3
Surface Area 313.47 Å 2
HOMO Energy -8.62 ± 0.55 eV
LUMO Energy 1.93 ± eV
Point Group Symmetry C1
Synonyms
  • 2t-0290
  • 4-[4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-2-methyl-pyrazol-3-amine
  • 4-[4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-2-methylpyrazol-3-amine
  • 4-[4-[3-(1-imidazolyl)propyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-3-pyrazolamine
  • [4-[4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-2-methyl-pyrazol-3-yl]amine
InChIKey UZDLBPIOOFFHSD-UHFFFAOYSA-N
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Elements H C N