4-METHYL-5-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLIN-3(2H)-THIONE

The 3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(trifluoromethyl)-, with the CAS registry number 30682-81-6, is also known as 4-Methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione. Its EINECS number is 250-288-9. This chemical's molecular formula is C₄H₄F₃N₃S and molecular weight is 183.15. What's more, its systematic name is 4-Methyl-5-(trifluoromethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. The product is stable at room temperature and pressure, and it should be sealed and stored in containers with dry inert gas which are placed in cool, ventilated and dry places. Besides, it should be ensured that the workshop is well ventilated or equipped with exhaust device.

Physical properties of 3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(trifluoromethyl)- are: (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.31; (4)ACD/LogD (pH 7.4): -0.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.14; (8)ACD/KOC (pH 7.4): 5.41; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 50.93 Å²; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 35.77 cm³; (15)Molar Volume: 110.4 cm³; (16)Polarizability: 14.18×10^-24 cm³; (17)Surface Tension: 32.7 dyne/cm; (18)Density: 1.65 g/cm³; (19)Flash Point: 18 °C; (20)Enthalpy of Vaporization: 34.5 kJ/mol; (21)Boiling Point: 106.1 °C at 760 mmHg; (22)Vapour Pressure: 28.7 mmHg at 25°C.

Uses of 3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(trifluoromethyl)-: it can be used to produce 3-({(2R,3S)-3-[(tert-butoxycarbonyl)-amino]-4-cyclohexyl-2-hydroxy-1-butyl}thio)-4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazole at the ambient temperature. It will need reagent 1M SnCl₄ and solvent CCl₄ with the reaction time of 1 hour. The yield is about 65%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable and irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. What's more, you can't breathe dust and you should also keep it away from sources of ignition - No smoking.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1C(=NNC1=S)C(F)(F)F
(2)InChI: InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
(3)InChIKey: HUZASKHMPBJXJP-UHFFFAOYSA-N