1-(4-NITROBENZENESULFONYL)-1H-1,2,4-TRIAZOLE

The CAS register number of 1-(4-Nitrophenylsulfonyl)-1,2,4-triazole is 57777-84-1. It also can be called as 1H-1,2,4-Triazole,1-[(4-nitrophenyl)sulfonyl]- and the systematic name about this chemical is 1-[(4-nitrophenyl)sulfonyl]-1H-1,2,4-triazole. The molecular formula about this chemical is C₈H₆N₄O₄S and the molecular weight is 254.22. It belongs to the following product categories which include Biochemistry; Condensation & Active Esterification; Condensing Agents (DNA / RNA Synthesis); Nucleosides, Nucleotides & Related Reagents; Protecting Agents, Phosphorylating Agents & Condensing Agents; Sulfur Compounds (for Synthesis); Synthetic Organic Chemistry and so on.

Physical properties about 1-(4-Nitrophenylsulfonyl)-1,2,4-triazole are: (1)ACD/LogP: 0.48; (2)ACD/LogD (pH 5.5): 0.48; (3)ACD/LogD (pH 7.4): 0.48; (4)ACD/BCF (pH 5.5): 1.37; (5)ACD/BCF (pH 7.4): 1.37; (6)ACD/KOC (pH 5.5): 43.59; (7)ACD/KOC (pH 7.4): 43.59; (8)#H bond acceptors: 8; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 119.05Ų; (11)Index of Refraction: 1.726; (12)Molar Refractivity: 59.79 cm³; (13)Molar Volume: 150.3 cm³; (14)Polarizability: 23.7x10^-24cm³; (15)Surface Tension: 83.1 dyne/cm; (16)Enthalpy of Vaporization: 77.62 kJ/mol; (17)Boiling Point: 506.4 °C at 760 mmHg; (18)Vapour Pressure: 2.24E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc([N+]([O-])=O)cc1)n2ncnc2
(2)InChI: InChI=1/C8H6N4O4S/c13-12(14)7-1-3-8(4-2-7)17(15,16)11-6-9-5-10-11/h1-6H
(3)InChIKey: HMNOLKQVFZCVIW-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C8H6N4O4S/c13-12(14)7-1-3-8(4-2-7)17(15,16)11-6-9-5-10-11/h1-6H
(5)Std. InChIKey: HMNOLKQVFZCVIW-UHFFFAOYSA-N