3-(Pentylthio)-4H-1,2,4-Triazole

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Properties Simple | Detailed

Formula C7H13N3S
IUPAC Name 3-pentylsulfanyl-4-aza-2-azonia-1-azanidacyclopenta-2,4-diene
Molecular Mass 171.263 g·mol−1
Heat of Formation 118.9 ± 16.7 kJ·mol−1
Dipole Moment 2.55 ± 1.08 D
Volume 217.53 Å 3
Surface Area 219.25 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy 2.29 ± eV
Point Group Symmetry Cs
Synonyms
  • 3-(amylthio)-2h-1,2,4-triazole
  • 3-(pentylthio)-2h-1,2,4-triazole
  • 3-pentylsulfanyl-2h-1,2,4-triazole
  • rjc 03578
InChIKey YDSWCAZMHZEBFW-UHFFFAOYSA-N
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Elements H C S N