3-AMINO-5-(METHYLTHIO)PYRAZOLE-4-CARBONITRILE

The CAS registry number of 1H-Pyrazole-4-carbonitrile,3-amino-5-(methylthio)- is 72760-85-1. The systematic name is 5-amino-3-(methylsulfanyl)-1H-pyrazole-4-carbonitrile. In addition, the molecular formula is C₅H₆N₄S and the molecular weight is 154.19. What's more, it should be stored in sealed container, and put in a cool and dry place. The storage place must stay away from oxidant.

Physical properties about 1H-Pyrazole-4-carbonitrile,3-amino-5-(methylthio)- are: (1)ACD/LogP: 0.70; (2)ACD/LogD (pH 5.5): 0.7; (3)ACD/LogD (pH 7.4): 0.7; (4)ACD/BCF (pH 5.5): 2.01; (5)ACD/BCF (pH 7.4): 2.01; (6)ACD/KOC (pH 5.5): 57.38; (7)ACD/KOC (pH 7.4): 57.32; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 70.15 Å²; (12)Index of Refraction: 1.662; (13)Molar Refractivity: 39.29 cm³; (14)Molar Volume: 106.1 cm³; (15)Polarizability: 15.57 ×10^-24cm³; (16)Surface Tension: 91.8 dyne/cm; (17)Density: 1.45 g/cm³; (18)Flash Point: 241.2 °C; (19)Enthalpy of Vaporization: 73.86 kJ/mol; (20)Boiling Point: 475.2 °C at 760 mmHg; (21)Vapour Pressure: 3.4E-09 mmHg at 25°C.

Uses of 1H-Pyrazole-4-carbonitrile,3-amino-5-(methylthio)-: it can react with C₁₄H₁₀NO₂S₂(1+)*Br(1-) to get 2,4-bis-(2-hydroxy-phenyl)-7-methylsulfanyl-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile. This reaction will need reagent Et₃N and solvent methanol. The reaction time is 30 minutes by heating. The yield is about 45%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(SC)nnc1N
(2)InChI: InChI=1/C5H6N4S/c1-10-5-3(2-6)4(7)8-9-5/h1H3,(H3,7,8,9)
(3)InChIKey: IUVUVQGOSHLPJV-UHFFFAOYAA