3,5-BIS-METHOXYMETHYL-1,2,4-TRIAZOL-4-YLAMINE

The 4H-1,2,4-Triazol-4-amine,3,5-bis(methoxymethyl)-, with the CAS registry number of 111853-51-1, is also known as 3,5-Bis(methoxymethyl)-1,2,4-triazole-4-ylamine. Its molecular formula is C₆H₁₂N₄O₂ and molecular weight is 172.19. What's more, its IUPAC name is 3,5-Bis(methoxymethyl)-1,2,4-triazol-4-amine.

Physical properties about the 4H-1,2,4-Triazol-4-amine,3,5-bis(methoxymethyl)- are: (1)ACD/LogP: -1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.19; (4)ACD/LogD (pH 7.4): -1.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.36; (8)ACD/KOC (pH 7.4): 5.38; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.41 Å²; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 42.03 cm³; (15)Molar Volume: 128.8 cm³; (16)Surface Tension: 45.8 dyne/cm; (17)Density: 1.33 g/cm³; (18)Flash Point: 155.5 °C; (19)Enthalpy of Vaporization: 57.63 kJ/mol; (20)Boiling Point: 333.5 °C at 760 mmHg; (21)Vapour Pressure: 0.000136 mmHg at 25 °C.

Preparation: this chemical can be obtained by 3,5-bis-Chloromethyl-[1,2,4]triazol-4-ylamine and Methanol. The reaction needs solvent Methanol. The reaction time is 24 h. The yield is about 75 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 3,5-Bis(methoxymethyl)-1,2,4-triazole. This reaction needs reagent NaNO₂. Meanwhile, it needs solvent H₂O. The reaction time is 1 h with reaction temperature of 0 - 5 °C. The yield is about 85 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O(C)Cc1nnc(n1N)COC
(2) InChI: InChI=1/C6H12N4O2/c1-11-3-5-8-9-6(4-12-2)10(5)7/h3-4,7H2,1-2H3
(3) InChIKey: QMTIGFLCQANSAT-UHFFFAOYAY