1-(4-Methylphenylsulfonyl)-1,2,4-triazole

The 1H-1,2,4-Triazole,1-[(4-methylphenyl)sulfonyl]-, with the CAS registry number 13578-51-3, is also known as 1-(4-Methylphenylsulfonyl)-1,2,4-triazole. This chemical's molecular formula is C₉H₉N₃O₂S and molecular weight is 223.25. What's more, its systematic name is 1-[(4-methylphenyl)sulfonyl]-1H-1,2,4-triazole.

Physical properties of 1H-1,2,4-Triazole,1-[(4-methylphenyl)sulfonyl]- are: (1)ACD/LogP: 0.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): 0.74; (5)ACD/BCF (pH 5.5): 2.16; (6)ACD/BCF (pH 7.4): 2.16; (7)ACD/KOC (pH 5.5): 60.38; (8)ACD/KOC (pH 7.4): 60.38; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 73.23 Å²; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 58.55 cm³; (15)Molar Volume: 160.1 cm³; (16)Polarizability: 23.21×10^-24cm³; (17)Surface Tension: 56.7 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 206.1 °C; (20)Enthalpy of Vaporization: 67.06 kJ/mol; (21)Boiling Point: 417.2 °C at 760 mmHg; (22)Vapour Pressure: 3.6E-07 mmHg at 25°C.

Preparation of 1H-1,2,4-Triazole,1-[(4-methylphenyl)sulfonyl]-: this chemical can be prepared by 1H-[1,2,4]triazole and 1-(toluene-4-sulfonyl)-1H-pyrimidine-2,4-dione at the ambient temperature. This reaction will need reagent ClPhOPOCl₂ and solvent pyridine with the reaction time of 72 hours. The yield is about 70%.

Uses of 1H-1,2,4-Triazole,1-[(4-methylphenyl)sulfonyl]-: it can be used to produce 5-(toluene-4-sulfonyl)-1H-[1,2,4]triazole at the ambient temperature. It will need reagents n-butyllithium, LiBr and solvent tetrahydrofuran with the reaction time of 3 hours. The yield is about 96%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)C)n2ncnc2
(2)InChI: InChI=1S/C9H9N3O2S/c1-8-2-4-9(5-3-8)15(13,14)12-7-10-6-11-12/h2-7H,1H3
(3)InChIKey: GFWABQNSSIQCLB-UHFFFAOYSA-N