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1627-37-8

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Basic Information
CAS No.: 1627-37-8
Name: 1,2,4-Triazin-3(2H)-one, 4,5-dihydro-5-thioxo-
Article Data: 9
Molecular Structure:
Molecular Structure of 1627-37-8 (1,2,4-Triazin-3(2H)-one, 4,5-dihydro-5-thioxo-)
Formula: C3H3N3OS
Molecular Weight: 129.142
Synonyms: as-Triazin-3-ol,5-mercapto- (8CI);as-Triazine-3,5(2H,4H)-dione, 5-thio- (6CI,7CI);4-Thio-6-azauracil;5-Thio-1,2,4-triazine-3,5-dione;NSC 38622;
Density: 1.79 g/cm3
Boiling Point: 431 °Cat760mmHg
Flash Point: 214.4 °C
PSA: 93.63000
LogP: -0.17250
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Specification

This chemical is called 1,2,4-Triazin-3(2H)-one,4,5-dihydro-5-thioxo-, and its systematic name is 5-thioxo-4,5-dihydro-1,2,4-triazin-3(2H)-one. With the molecular formula of C3H3N3OS, its molecular weight is 129.14. The CAS registry number of this chemical is 1627-37-8.

Other characteristics of the 1,2,4-Triazin-3(2H)-one,4,5-dihydro-5-thioxo- can be summarised as followings: (1)ACD/LogP: -1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.51; (4)ACD/LogD (pH 7.4): -2.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.03; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 68 Å2; (13)Index of Refraction: 1.812; (14)Molar Refractivity: 31.15 cm3; (15)Molar Volume: 72 cm3; (16)Polarizability: 12.35×10-24cm3; (17)Surface Tension: 70.9 dyne/cm; (18)Density: 1.79 g/cm3; (19)Flash Point: 214.4 °C; (20)Enthalpy of Vaporization: 71.3 kJ/mol; (21)Boiling Point: 431 °C at 760 mmHg; (22)Vapour Pressure: 4.95E-08 mmHg at 25°C.

Production method of this chemical: The 1,2,4-Triazin-3(2H)-one,4,5-dihydro-5-thioxo- could be obtained by the reactant of 2H-[1,2,4]triazine-3,5-dione. This reaction needs the reagent of Lawesson reagent, and the solvent of dioxane. The yield is 89 %. In addition, this reaction should be taken for 2 hours. The other condition is heating.

The could be obtained by the reactant of 2H-[1,2,4]triazine-3,5-dione

Uses of this chemical: The 1,2,4-Triazin-3(2H)-one,4,5-dihydro-5-thioxo- could react with 3-bromo-propyne to obtain the 5-prop-2-ynylsulfanyl-4H-[1,2,4]triazin-3-one. This reaction needs the reagent of NaOMe, and the solvent of methanol, toluene. The yield is 79 %. In addition, this reaction should be taken for 4 hours at ambient temperature.

The 1,2,4-Triazin-3(2H)-one,4,5-dihydro-5-thioxo- could react with 3-bromo-propyne to obtain the 5-prop-2-ynylsulfanyl-4H-[1,2,4]triazin-3-one

You can still convert the following datas into molecular structure: 
1.SMILES: S=C1\C=N/NC(=O)N1
2.InChI: InChI=1/C3H3N3OS/c7-3-5-2(8)1-4-6-3/h1H,(H2,5,6,7,8)
3.InChIKey: NAONSCLFUDKBCA-UHFFFAOYAX