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Substance Name: Benzoic acid, 4-((5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-
RN: 119228-59-0
InChIKey: YYTMWJJHYALKLY-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C22-H15-N5-O7-S

Molecular Weight

  • 493.4545
 
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Names and Synonyms

Synonym

  • 4-((5-(3,5-Dinitrophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)benzoic acid

Systematic Name

  • Benzoic acid, 4-((5-(3,5-dinitrophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-

Registry Numbers

CAS Registry Number

  • 119228-59-0

System Generated Number

  • 0119228590

Structure Descriptors

InChI

1S/C22H15N5O7S/c1-34-18-6-4-15(5-7-18)25-20(14-10-16(26(30)31)12-17(11-14)27(32)33)23-24-22(25)35-19-8-2-13(3-9-19)21(28)29/h2-12H,1H3,(H,28,29)

InChIKey

YYTMWJJHYALKLY-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)n2c(nnc2Sc3ccc(cc3)C(=O)O)c4cc(cc(c4)[N+](=O)[O-])[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 1gm/kg (1000mg/kg)   Chimica Therapeutica. Vol. 40, Pg. 313, 1988.
mouse LD50 intraperitoneal > 1gm/kg (1000mg/kg) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) Chimica Therapeutica. Vol. 40, Pg. 313, 1988.