| Identification | Back Directory | [Name]
2-Thioxo-2,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4(1H)-one | [CAS]
34682-99-0 | [Synonyms]
2-sulfanylidene-6H-pyrazolo[1,5-a][1,3,5]triazin-4-one
2-Thioxo-2,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4(1H)-one
2,3-dihydro-2-thioxo-Pyrazolo[1,5-a]-1,3,5-triazin-4(1H)-one
Pyrazolo[1,5-a]-1,3,5-triazin-4(1H)-one, 2,3-dihydro-2-thioxo-
2-sulfanylidene-1H,2H,3H,4H-pyrazolo[1,5-a][1,3,5]triazin-4-one | [Molecular Formula]
C5H4N4OS | [MDL Number]
MFCD04110174 | [MOL File]
34682-99-0.mol | [Molecular Weight]
168.18 |
| Chemical Properties | Back Directory | [Melting point ]
284-286 °C(Solv: methanol (67-56-1)) | [density ]
1.93±0.1 g/cm3(Predicted) | [storage temp. ]
Sealed in dry,Room Temperature | [pka]
6.56±0.20(Predicted) | [Appearance]
White to off-white Solid | [InChI]
InChI=1S/C5H4N4OS/c10-5-8-4(11)7-3-1-2-6-9(3)5/h1-2H,(H2,7,8,10,11) | [InChIKey]
OOXVDMMAVZXHFW-UHFFFAOYSA-N | [SMILES]
N12N=CC=C1NC(=S)NC2=O |
| Hazard Information | Back Directory | [Synthesis Reference(s)]
Journal of Heterocyclic Chemistry, 11, p. 199, 1974 DOI: 10.1002/jhet.5570110217
Synthesis, p. 301, 1975 DOI: 10.1055/s-1975-23738 | [Synthesis]
General procedure for the synthesis of 2-thio-2,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4(1H)-one from compound (CAS: 34683-00-6): compound 46 (7.2 g) was dissolved in 2N NaOH solution (70 mL) and stirred at room temperature for 1.5 hours. Subsequently, 2N H2SO4 solution (100 mL) was slowly added to the reaction mixture. Upon completion of the reaction, the resulting precipitate was collected by filtration, washed thoroughly with water and then dried under vacuum to afford compound 47 (5.3 g, 100% yield) as a yellow powder. Thin layer chromatography (TLC) analysis showed an Rf value of 0.16 (unfolding agent ratio MeOH/CH2Cl2, 1/9).1H NMR (300 MHz, DMSO-d6) δ 13.42 (s, 1H), 12.70 (s, 1H), 7.86 (d, J = 1.8 Hz, 1H), 5.88 (d, J = 1.8 Hz, 1H). | [References]
[1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 20, p. 5955 - 5966
[2] Patent: US2006/106019, 2006, A1. Location in patent: Page/Page column 17
[3] Patent: WO2017/59191, 2017, A1. Location in patent: Paragraph 00170-00173
[4] Patent: WO2015/193169, A1. Location in patent: Page/Page column 47
[4] Patent: , 2015, . Location in patent: Page/Page column 47 |
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