4-Benzyl-3-[(2-Chlorobenzyl)Sulfanyl]-5-(2-Thienyl)-4H-1,2,4-Triazole

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Properties Simple | Detailed

Formula C20H16ClN3S2
IUPAC Name 4-benzyl-3-[(2-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1-aza-4-azonia-2-azanidacyclopenta-3,5-diene
Molecular Mass 397.944 g·mol−1
Heat of Formation 495.9 ± 16.7 kJ·mol−1
Dipole Moment 5.82 ± 1.08 D
Volume 447.84 Å 3
Surface Area 384.0 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy 1.19 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(2-chlorophenyl)methylsulfanyl]-4-(phenylmethyl)-5-(2-thienyl)-1,2,4-triazole
  • 3-[(2-chlorophenyl)methylsulfanyl]-4-(phenylmethyl)-5-thiophen-2-yl-1,2,4-triazole
  • 3-[(2-chlorophenyl)methylthio]-4-(phenylmethyl)-5-(2-thienyl)-1,2,4-triazole
  • 4-(benzyl)-3-[(2-chlorobenzyl)thio]-5-(2-thienyl)-1,2,4-triazole
InChIKey FMDVHVQWAJPVKM-UHFFFAOYSA-N
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Elements H C N S Cl