1-ethyl-1,2-dihydro-5H-tetrazol-5-one

The 1-Ethyl-1,4-Dihydro-5H-Tetrazol-5-One with CAS registry number of 69048-98-2 is also called 1-Ethyl-1,2-dihydro-5H-tetrazol-5-one. The IUPAC name is 1-ethyl-1,2-dihydro-5H-tetrazol-5-one. Its EINECS registry number is 273-844-2. In addition, the formula is C₃H₆N₄O and the molecular weight is 114.10594.

Physical properties about this chemical are: (1)ACD/LogP: -1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.17; (4)ACD/LogD (pH 7.4): -1.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.53; (8)ACD/KOC (pH 7.4): 5.53; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 48.27 Å²; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 27.6 cm³; (15)Molar Volume: 73.3 cm³; (16)Polarizability: 10.94 ×10^-24cm³; (17)Surface Tension: 63.5 dyne/cm; (18)Density: 1.55 g/cm³; (19)Flash Point: 26.8 °C; (20)Enthalpy of Vaporization: 35.88 kJ/mol; (21)Boiling Point: 120.7 °C at 760 mmHg; (22)Vapour Pressure: 15.1 mmHg at 25°C.

Preparation of 1-Ethyl-1,4-Dihydro-5H-Tetrazol-5-One: it can be prepared by isocyanatoethane. This reaction will need reagents NaN₃ and AlCl₃ and solvent tetrahydrofuran. The reaction time is 24 hours with heating. The yield is 65%.

Uses of 1-Ethyl-1,4-Dihydro-5H-Tetrazol-5-One: it can react with 1-bromo-2-chloro-ethane to give 1-(2-chloroethyl)-4-ethyl-1,4-dihydro-5H-tetrazol-5-one. This reaction will need reagent Na₂CO₃ and various solvents. The yield is about 80% with heating.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/N=N\NN1CC
(2)InChI: InChI=1/C3H6N4O/c1-2-7-3(8)4-5-6-7/h2H2,1H3,(H,4,6,8)
(3)InChIKey: YVVZUMUVGRLSRZ-UHFFFAOYAR