4-AMINO-5-TRIFLUOROMETHYL-4H-1,2,4-TRIAZOLE-3-THIOL

The 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-(trifluoromethyl)-, with the CAS registry number 24848-20-2, is also known as NSC156613. This chemical's molecular formula is C₃H₃F₃N₄S and molecular weight is 184.14293. Its IUPAC name is called 4-amino-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione. When you are using this chemical, please be cautious about it. You should not breathe its dust. In addition, you must avoid contacting it with skin and eyes.

Physical properties of 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-(trifluoromethyl)-: (1)ACD/LogP: -0.17; (2)ACD/LogD (pH 5.5): -0.23; (3)ACD/LogD (pH 7.4): -1.27; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.59; (7)ACD/KOC (pH 7.4): 1.54; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.642; (12)Molar Refractivity: 33.26 cm³; (13)Molar Volume: 92 cm³; (14)Surface Tension: 46.5 dyne/cm; (15)Density: 2 g/cm³; (16)Flash Point: 38.8 °C; (17)Enthalpy of Vaporization: 37.77 kJ/mol; (18)Boiling Point: 140.5 °C at 760 mmHg; (19)Vapour Pressure: 6.12 mmHg at 25°C.

Preparation: this chemical can be prepared by thiocarbonohydrazide and trifluoroacetic acid. The yield is about 57%.

Uses of 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-(trifluoromethyl)-: it can be used to produce 4-salicylidene-amino-5-mercapto-3-trifluoromethyl-1,2-4-triazole by heating. This reaction will need solvent ethanol with reaction time of 2 hours. The yield is about 85%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1(=NNC(=S)N1N)C(F)(F)F
(2)InChI: InChI=1S/C3H3F3N4S/c4-3(5,6)1-8-9-2(11)10(1)7/h7H2,(H,9,11)
(3)InChIKey: CTUZXHZTENNONS-UHFFFAOYSA-N