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Substance Name: Ethanone, 2-((5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl)thio)-1-(4-bromophenyl)-
RN: 140406-05-9
InChIKey: KUWGBBQEDGIHGA-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C17-H12-Br-N3-O3-S

Molecular Weight

  • 418.2698
 
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Names and Synonyms

Synonyms

  • 2-((5-(1,3-Benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl)thio)-1-(4-bromophenyl)ethanone
  • Acetophenone, 4'-bromo-2-(5-(1,3-benzodioxol-5-yl)-s-triazol-3-yl)thio-
  • BRN 4884927

Systematic Name

  • Ethanone, 2-((5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl)thio)-1-(4-bromophenyl)-

Registry Numbers

CAS Registry Number

  • 140406-05-9

System Generated Number

  • 0140406059

Structure Descriptors

InChI

1S/C17H12BrN3O3S/c18-12-4-1-10(2-5-12)13(22)8-25-17-19-16(20-21-17)11-3-6-14-15(7-11)24-9-23-14/h1-7H,8-9H2,(H,19,20,21)

InChIKey

KUWGBBQEDGIHGA-UHFFFAOYSA-N

Smiles

c1cc(ccc1C(=O)CSc2nc([nH]n2)c3ccc4c(c3)OCO4)Br

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD oral > 1200mg/kg (1200mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 26, Pg. 929, 1991.
mouse LD subcutaneous > 500mg/kg (500mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 26, Pg. 929, 1991.
rat LD oral > 1200mg/kg (1200mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 26, Pg. 929, 1991.
rat LD subcutaneous > 500mg/kg (500mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 26, Pg. 929, 1991.