4H-1,2,4-Triazole,4-[(4-methoxyphenyl)methyl]- (36175-43-6)

The 4-(4-Methoxybenzyl)-4H-1,2,4-triazole, with the CAS registry number 36175-43-6, is also known as 4-[(4-Methoxyphenyl)methyl]-4H-1,2,4-triazole. This chemical's molecular formula is C₁₀H₁₁N₃O and molecular weight is 189.21. Its systematic name is called 4H-1,2,4-triazole, 4-[(4-methoxyphenyl)methyl]-.

Physical properties of 4-(4-Methoxybenzyl)-4H-1,2,4-triazole: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 2.5; (6)ACD/BCF (pH 7.4): 2.51; (7)ACD/KOC (pH 5.5): 67.02; (8)ACD/KOC (pH 7.4): 67.25; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.59; (12)Molar Refractivity: 54.79 cm³; (13)Molar Volume: 162.3 cm³; (14)Surface Tension: 43.1 dyne/cm; (15)Density: 1.16 g/cm³; (16)Flash Point: 173.8 °C; (17)Enthalpy of Vaporization: 60.98 kJ/mol; (18)Boiling Point: 363.7 °C at 760 mmHg; (19)Vapour Pressure: 1.77E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc(cc1)Cn2cnnc2
(2)InChI: InChI=1/C10H11N3O/c1-14-10-4-2-9(3-5-10)6-13-7-11-12-8-13/h2-5,7-8H,6H2,1H3
(3)InChIKey: JVPMIDFJQLJRRS-UHFFFAOYAX