| Identification | Back Directory | [Name]
3-Ethyl-1H-1,2,4-triazole | [CAS]
7411-16-7 | [Synonyms]
s-Triazole, 3-ethyl-
3-Ethyl-1H-1,2,4-triazole
3-ethyl-2H-1,2,4-triazole
5-ethyl-1H-1,2,4-triazole
3-ethyl-4H-1,2,4-triazole
3-ETHYL-1,2,4(1H)-TRIAZOLE
1H-1,2,4-triazole, 3-ethyl-
1H-1,2,4-Triazole, 5-ethyl-
3-ethyl-1H-1,2,4-triazole(SALTDATA: FREE) | [Molecular Formula]
C4H7N3 | [MDL Number]
MFCD13188563 | [MOL File]
7411-16-7.mol | [Molecular Weight]
97.12 |
| Chemical Properties | Back Directory | [Melting point ]
61-62 °C | [Boiling point ]
235.3±23.0 °C(Predicted) | [density ]
1.116±0.06 g/cm3(Predicted) | [storage temp. ]
Inert atmosphere,Room Temperature | [pka]
10.60±0.20(Predicted) | [InChI]
InChI=1S/C4H7N3/c1-2-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7) | [InChIKey]
JDIPHBYZUMQFQV-UHFFFAOYSA-N | [SMILES]
N1C(CC)=NC=N1 |
| Hazard Information | Back Directory | [Synthesis]
Procedure: a solid mixture of formylhydrazine (6.0 g, 0.1 mol; Aldrich) and thiopropionamide (8.92 g, 0.1 mol; TCI) was heated in an oil bath at 150 °C with stirring and under nitrogen protection for 2 hours. After completion of the reaction, it was cooled to room temperature and allowed to stand overnight. The solid reaction mixture was suspended in 20% EtOAc/CH2Cl2 mixed solvent, filtered to remove insoluble solids and the filtrate was concentrated under reduced pressure. The residue was purified by column chromatography with a gradient elution of 50-80% EtOAc/CH2Cl2 to remove the by-products, followed by 10% MeOH/CH2Cl2, and the target product, 3-ethyl-1H-1,2,4-triazole, 5.4 g (0.056 mol, 56% yield), was collected as a white solid. Mass spectrum (ESI-) m/z 96 ([M-H]-); 1H NMR (CDCl3) δ 1.37 (3H, t, J = 7.5 Hz), 2.88 (2H, q, J = 7.5 Hz), 8.06 (1H, s, 5-H), 9.4 (1H, br, NH). Ref: Vanek, T.; Velkova, V.; Gut, Jiri Coll. Czech. Chem. Commun. 1985, 49, 2492. | [References]
[1] Patent: US2004/110785, 2004, A1. Location in patent: Page 221-222
[2] Journal of Medicinal Chemistry, 2018, vol. 61, # 14, p. 6308 - 6327 |
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