3-METHYL-1,2,4-TRIAZOLE-5-THIONE

The 3H-1, 2, 4-Triazole-3-thione, 1, 2-dihydro-5-methyl-, with the CAS registry number 7271-44-5, is also known as 1H-1, 2, 4-triazole-5-thiol, 3-methyl-. This chemical's molecular formula is C₃H₅N₃S and molecular weight is 115.16. What's more, its IUPAC name is 5-Methyl-1, 2-dihydro-1, 2, 4-triazole-3-thione. In addition, this chemical has anti-thyroid activity.

Physical properties about 3H-1, 2, 4-Triazole-3-thione, 1, 2-dihydro-5-methyl- are: (1)ACD/LogP: -0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.33; (4)ACD/LogD (pH 7.4): -0.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.96; (8)ACD/KOC (pH 7.4): 7.13; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 50.93 Å²; (13)Index of Refraction: 1.752; (14)Molar Refractivity: 30.11 cm³; (15)Molar Volume: 73.7 cm³; (16)Polarizability: 11.94×10^-24 cm³; (17)Surface Tension: 49.7 dyne/cm; (18)Density: 1.56 g/cm³; (19)Flash Point: 41 °C; (20)Enthalpy of Vaporization: 38.13 kJ/mol; (21)Boiling Point: 144.2 °C at 760 mmHg; (22)Vapour Pressure: 5.15 mmHg at 25 °C.

Preparation of 3H-1, 2, 4-Triazole-3-thione, 1, 2-dihydro-5-methyl-: this chemical is prepared by C₅H₁₁N₃OS. The reaction time is 20 minutes with reaction temperature of 200 °C. The yield is about 22 %.

Uses of 3H-1, 2, 4-Triazole-3-thione, 1, 2-dihydro-5-methyl-: it is used to produce other chemicals. For example, it is used to produce 5-Methyl-3-vinylsulfanyl-1H-[1, 2, 4]triazole. This reaction needs reagents KOH and H₂O. Meanwhile, it needs solvent Dioxane. The reaction time is 2 hours with reaction temperature of 160 °C. The yield is about 80.8 %.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C1/N=C(\NN1)C
(2) InChI: InChI=1/C3H5N3S/c1-2-4-3(7)6-5-2/h1H3,(H2,4,5,6,7)
(3) InChIKey: OUZCWDMJTKYHCA-UHFFFAOYAM