3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one

The 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one, with CAS registry number 58905-32-1, has the systematic name of 3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one. And its IUPAC name is the same one. Besides this, it is also called 2-Butanone, 3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-.

Physical properties about this chemical are: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.4; (4)ACD/LogD (pH 7.4): 0.4; (5)ACD/BCF (pH 5.5): 1.19; (6)ACD/BCF (pH 7.4): 1.19; (7)ACD/KOC (pH 5.5): 39.37; (8)ACD/KOC (pH 7.4): 39.41; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.78 Å²; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 47.75 cm³; (15)Molar Volume: 153 cm³; (16)Polarizability: 18.93×10^-24cm³; (17)Surface Tension: 38 dyne/cm; (18)Enthalpy of Vaporization: 52.22 kJ/mol; (19)Vapour Pressure: 0.00319 mmHg at 25°C.

Preparation: this chemical can be prepared by C₈H₁₅N₄O(1+)^.Br(1-). This reaction will need reagent aq. HCl, NaNO₂. The temperature of this reaction is 0 - 20 ℃. The yield is about 87%.

Uses of 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one: it can be used to produce 4,4-dimethyl-2-[1,2,4]triazol-1-yl-pent-1-en-3-one. This reaction will need reagent Ac₂O and solvent H₂O. The reaction time is 3 hour(s) with reaction temperature of 106 - 109 ℃. The yield is about 36%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(C)(C)C)Cn1ncnc1
(2)InChI: InChI=1/C8H13N3O/c1-8(2,3)7(12)4-11-6-9-5-10-11/h5-6H,4H2,1-3H3
(3)InChIKey: FMWWRALTYIWZEB-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H13N3O/c1-8(2,3)7(12)4-11-6-9-5-10-11/h5-6H,4H2,1-3H3
(5)Std. InChIKey: FMWWRALTYIWZEB-UHFFFAOYSA-N