5-Chloromethyl-2H-1,2,4-triazolin-3-one
- CAS No.
- 252742-72-6
- Chemical Name:
- 5-Chloromethyl-2H-1,2,4-triazolin-3-one
- Synonyms
- 5-(chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one;3-(chloromethyl)-1H-1,2,4-triazol-5(4H)-one;3-Chloromethyl-1,2,4-triazol-5-one;3-Chloromethyl-1,2,4-triazolin-5-one;CjH4CIN3O;-5(4H)-one;Aprepitant Impurity 51;5-Chloromethyl-1H-[1,2,4]triazol-3-ol;5-(Chloromethyl)-4h-1,2,4-triazol-3-ol;5-ChloroMethyl-2H-1,2,4-triazolin-3-one
- CBNumber:
- CB0273237
- Molecular Formula:
- C3H4ClN3O
- Molecular Weight:
- 133.54
- MDL Number:
- MFCD07776630
- MOL File:
- 252742-72-6.mol
- MSDS File:
- SDS
| Melting point | 199°C(lit.) |
|---|---|
| Density | 1.83±0.1 g/cm3(Predicted) |
| storage temp. | Keep in dark place,Sealed in dry,Room Temperature |
| solubility | soluble in Methanol |
| form | powder to crystal |
| pka | 7.46±0.20(Predicted) |
| color | White to Almost white |
| InChI | InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8) |
| InChIKey | ZLRBJVJEQXBAAI-UHFFFAOYSA-N |
| SMILES | N1C(CCl)=NC(=O)N1 |
| CAS DataBase Reference | 252742-72-6 |
| FDA UNII | 07IM7R18AS |
SAFETY
Risk and Safety Statements
| Symbol(GHS) |  GHS05 |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Signal word | Danger | |||||||||
| Hazard statements | H314-H290 | |||||||||
| Precautionary statements | P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 | |||||||||
| RIDADR | UN 3261 8/PG II | |||||||||
| HazardClass | 8 | |||||||||
| PackingGroup | II | |||||||||
| HS Code | 2914390090 | |||||||||
| NFPA 704 |
|
5-Chloromethyl-2H-1,2,4-triazolin-3-one price More Price(28)
| Manufacturer | Product number | Product description | CAS number | Packaging | Price | Updated | Buy |
|---|---|---|---|---|---|---|---|
| TCI Chemical | C3094 | 3-(Chloromethyl)-1,2,4-triazolin-5-one >98.0%(HPLC)(T) | 252742-72-6 | 1g | $82 | 2025-07-31 | Buy |
| TCI Chemical | C3094 | 3-(Chloromethyl)-1,2,4-triazolin-5-one >98.0%(HPLC)(T) | 252742-72-6 | 5g | $248 | 2025-07-31 | Buy |
| TRC | C369885 | 5-Chloromethyl-2H-1,2,4-triazolin-3-one | 252742-72-6 | 10mg | $65 | 2021-12-16 | Buy |
| AK Scientific | W4857 | 3-(Chloromethyl)-1H-1,2,4-triazol-5(4H)-one | 252742-72-6 | 250mg | $72 | 2021-12-16 | Buy |
| AK Scientific | W4857 | 3-(Chloromethyl)-1H-1,2,4-triazol-5(4H)-one | 252742-72-6 | 1g | $78 | 2021-12-16 | Buy |
5-Chloromethyl-2H-1,2,4-triazolin-3-one Chemical Properties,Uses,Production
Chemical Properties
White to Almost white powder to crystal
Uses
5-Chloromethyl-2H-1,2,4-triazolin-3-one is an intermediate used in the synthesis of Aprepitant (A729800) and Fosaprepitant, used as antiemetic drugs.
Application
3-Chloromethyl-1,2,4-triazolin-5-one is an intermediate in organic synthesis and pharmaceutical intermediate, which can be used in laboratory R&D synthesis process and chemical biological R&D process.
Hazard
5-Chloromethyl-2H-1,2,4-triazolin-3-one is a hazardous chemical that is corrosive to metals, irritating to the eyes and skin, and may cause respiratory irritation.
Synthesis
563-41-7
74974-54-2
252742-72-6
4.0 g of aminourea hydrochloride, 9.67 mL of 2-chloro-1,1,1-trimethoxyethane and 40 mL of methanol were mixed in a reaction vial and the reaction was stirred at room temperature for 3 days. Subsequently, 3.5 mL of 2-chloro-1,1,1-trimethoxyethane was added to the reaction system to ensure complete reaction. Upon completion of the reaction, the reaction mixture was concentrated under reduced pressure to remove the solvent. The concentrated crude product was extracted by partitioning between ethyl acetate and 1N hydrochloric acid solution. The organic phase was separated and washed twice with 1N hydrochloric acid solution. All aqueous phase extracts were combined and then extracted five times with ethyl acetate. All organic phases were combined, dried over anhydrous sodium sulfate, filtered to remove the desiccant and the filtrate was concentrated under reduced pressure. The resulting solid was ground with ethyl acetate to give 5-chloromethyl-2,4-dihydro[1,2,4]triazol-3-one, and the product could be used in subsequent reactions without further purification. Yield: 2.97 g (62% yield). The product was characterized by 1H NMR (500 MHz, DMSO-d6): δ 4.49 (2H, s), 11.55 (1H, br.s), 11.70 (1H, br.s).
References
[1] Tetrahedron Letters, 2000, vol. 41, # 44, p. 8661 - 8664
[2] Patent: US2012/28939, 2012, A1. Location in patent: Page/Page column 27
[3] Patent: WO2011/92128, 2011, A1. Location in patent: Page/Page column 51-52
[4] Patent: WO2014/139328, 2014, A1. Location in patent: Page/Page column 614
[5] Patent: WO2006/133426, 2006, A2. Location in patent: Page/Page column 276
5-Chloromethyl-2H-1,2,4-triazolin-3-one Preparation Products And Raw materials
| Supplier | Tel | Country | ProdList | Advantage | |
|---|---|---|---|---|---|
| Hangzhou ICH Biofarm Co., Ltd | +86-0571-28186870; +undefined8613073685410 | sales@ichemie.com | China | 1014 | 58 |
| Hebei Zhuanglai Chemical Trading Co Ltd | +86-16264648883 | niki@zlchemi.com | China | 7245 | 58 |
| Capot Chemical Co.,Ltd. | +8613336195806 | sales@capot.com | China | 29734 | 60 |
| Nanjing Gold Pharmaceutical Technology Co. Ltd. | 025-84209270 15906146951 | CHINA | 115 | 55 | |
| Beijing Cooperate Pharmaceutical Co.,Ltd | 010-60279497 | sales01@cooperate-pharm.com | CHINA | 1803 | 55 |
| Henan Tianfu Chemical Co.,Ltd. | +86-0371-55170693 +86-19937530512 | info@tianfuchem.com | China | 21620 | 55 |
| Shanghai Yingrui Biopharma Co., Ltd. | +86-21-33585366 - 03@ | sales03@shyrchem.com | CHINA | 738 | 60 |
| career henan chemical co | +86-0371-86658258 +8613203830695 | sales@coreychem.com | China | 29852 | 58 |
| Jinan Shengqi pharmaceutical Co,Ltd | 86+18663751872 | christine@shengqipharm.com | CHINA | 491 | 58 |
| Jinan Finer Chemical Co., Ltd | +86-531-88989536 +86-15508631887 | sales@finerchem.com | China | 2953 | 58 |
View Lastest Price from 5-Chloromethyl-2H-1,2,4-triazolin-3-one manufacturers
| Image | Update time | Product | Price | Min. Order | Purity | Supply Ability | Manufacturer | |
|---|---|---|---|---|---|---|---|---|
 |
2025-07-08 | 3-Chloromethyl-1,2,4-triazolin-5-one
252742-72-6
|
US $0.00-0.00 / KG | 1KG | 99% | ≥1kg | Hangzhou ICH Biofarm Co., Ltd | |
 |
2025-05-23 | 3-Chloromethyl-1,2,4-triazolin-5-one
252742-72-6
|
US $50.00 / kg | 1kg | 99 | 5000 | Hebei Zhuanglai Chemical Trading Co Ltd | |
 |
2025-05-12 | 5-Chloromethyl-2H-1,2,4-triazolin-3-one
252742-72-6
|
US $0.00 / kg | 1kg | 98% | 5 MTs | PUSHAN INDUSTRIAL (SHAANXI) CO.,LTD |
-
- 3-Chloromethyl-1,2,4-triazolin-5-one
252742-72-6
- US $0.00-0.00 / KG
- 99%
- Hangzhou ICH Biofarm Co., Ltd
-
- 3-Chloromethyl-1,2,4-triazolin-5-one
252742-72-6
- US $50.00 / kg
- 99
- Hebei Zhuanglai Chemical Trading Co Ltd
-
- 5-Chloromethyl-2H-1,2,4-triazolin-3-one
252742-72-6
- US $0.00 / kg
- 98%
- PUSHAN INDUSTRIAL (SHAANXI) CO.,LTD
