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Basic Information
CAS No.: 6219-55-2
Name: 1-(4-Nitrophenyl)-1H-1,2,4-Triazole
Molecular Structure:
Molecular Structure of 6219-55-2 (1-(4-Nitrophenyl)-1H-1,2,4-Triazole)
Formula: C8H6N4O2
Molecular Weight: 190.161
Synonyms: 1H-1,2,4-Triazole,1-(p-nitrophenyl)- (7CI,8CI);1-(p-Nitrophenyl)-1,2,4-triazole;1-(p-Nitrophenyl)-1H-1,2,4-triazole;
Density: 1.464 g/cm3
Melting Point: 189 °C(Solv: water (7732-18-5))
Boiling Point: 393.44 °C at 760 mmHg
Flash Point: 191.746 °C
PSA: 76.53000
LogP: 1.69870
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Specification

The 1H-1, 2, 4-Triazole, 1-(4-nitrophenyl)-, its CAS registry number is 6219-55-2. This chemical's molecular formula is C8H6N4O2 and molecular weight is 190.15884. What's more, its systematic name is called 1-(4-Nitrophenyl)-1H-1, 2, 4-triazole.

Physical properties about 1H-1, 2, 4-Triazole, 1-(4-nitrophenyl)- are: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 89; (8)ACD/KOC (pH 7.4): 89; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 76.53 Å2; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 50.037 cm3; (15)Molar Volume: 129.926 cm3; (16)Polarizability: 19.836×10-24 cm3; (17)Surface Tension: 67.735 dyne/cm; (18)Density: 1.464 g/cm3; (19)Flash Point: 191.746 °C; (20)Enthalpy of Vaporization: 64.332 kJ/mol; (21)Boiling Point: 393.44 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc(cc1)n2cncn2
(2) InChI: InChI=1/C8H6N4O2/c13-12(14)8-3-1-7(2-4-8)11-6-9-5-10-11/h1-6H
(3) InChIKey: YGFKLGQEQNGWOB-UHFFFAOYAJ