N-(3-Chlorophenyl)-2-{[4-Phenyl-5-(4-Pyridinyl)-4H-1,2,4-Triazol-3-Yl]Sulfanyl}Acetamide

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Properties Simple | Detailed

Formula C21H16ClN5OS
IUPAC Name n-(3-chlorophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Molecular Mass 421.903 g·mol−1
Heat of Formation 322.3 ± 16.7 kJ·mol−1
Dipole Moment 4.75 ± 1.08 D
Volume 462.33 Å 3
Surface Area 341.87 Å 2
HOMO Energy -9.23 ± 0.55 eV
LUMO Energy -1.27 ± eV
Point Group Symmetry C1
Synonyms
  • asn-1377642
  • bas 01377642
  • n-(3-chlorophenyl)-2-(4-phenyl-5-pyridin-4-yl-4h-[1,2,4]triazol-3-yl-sulfanyl)-acetamide
  • n-(3-chlorophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • n-(3-chlorophenyl)-2-[[4-phenyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • n-(3-chlorophenyl)-2-[[4-phenyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]acetamide
  • neurokinin-1 receptor antagonist
InChIKey PFPSZGPAQFBVHZ-UHFFFAOYSA-N
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