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1,2,4-Triazine-3,5(2H,4H)-dione,6-(2-propen-1-ylthio)-

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  • Name 1,2,4-Triazine-3,5(2H,4H)-dione,6-(2-propen-1-ylthio)-
  • EINECSN/A
  • CAS No. 10237-48-6
  • Density1.5 g/cm3
  • PSA103.91000
  • LogP-0.26370
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC6H7N3O2S
  • Boiling Point176°C at 760 mmHg
  • Molecular Weight185.206
  • Flash Point176°C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 10237-48-6 (5-ALLYLMERCAPTO-6-AZAURACIL)
  • Hazard SymbolsN/A
  • SynonymsN/A

1,2,4-Triazine-3,5(2H,4H)-dione,6-(2-propen-1-ylthio)- Specification

The 1, 2, 4-Triazine-3, 5(2H, 4H)-dione, 6-(2-propen-1-ylthio)-, with the CAS registry number 10237-48-6, is also known as 5-Allylmercapto-6-azauracil. This chemical's molecular formula is C6H7N3O2S and molecular weight is 185.2. What's more, its IUPAC name is 6-Prop-2-enylsulfanyl-6H-1, 2, 4-triazine-3, 5-dione. This chemical's classification code is Drug / Therapeutic Agent.

Physical properties about 1, 2, 4-Triazine-3, 5(2H, 4H)-dione, 6-(2-propen-1-ylthio)- are: (1)ACD/LogP: -0.20; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 15.5; (6)ACD/KOC (pH 7.4): 1.3; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 78.28 Å2; (11)Index of Refraction: 1.674; (12)Molar Refractivity: 46.13 cm3; (13)Molar Volume: 122.9 cm3; (14)Polarizability: 18.28 ×10-24 cm3; (15)Surface Tension: 61.1 dyne/cm; (16)Density: 1.5 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1C(\SC\C=C)=N/NC(=O)N1
(2) InChI: InChI=1/C6H7N3O2S/c1-2-3-12-5-4(10)7-6(11)9-8-5/h2H,1,3H2,(H2,7,9,10,11)
(3) InChIKey: GQRGHKDRHYUZMY-UHFFFAOYAN

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 884mg/kg (884mg/kg)   Biochemical Pharmacology. Vol. 15, Pg. 408, 1966.

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