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| IUPAC Name: | 3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one |
| Description: | 5-Chloromethyl-2H-1,2,4-triazolin-3-one is an intermediate of Aprepitant, a novel selective neurokinin-1 (NK-1) receptor antagonist. |
| Molecular Weight: | 133.54 |
| Molecular Formula: | C3H4ClN3O |
| Canonical SMILES: | C(C1=NNC(=O)N1)Cl |
| InChI: | InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8) |
| InChI Key: | ZLRBJVJEQXBAAI-UHFFFAOYSA-N |
| Melting Point: | 199°C |
| Purity: | ≥95% |
| Density: | 1.83±0.1 g/cm3 (Predicted) |
| Solubility: | Soluble in DMSO, Methanol (Slightly) |
| Appearance: | White solid |
| Storage: | Store at -20°C |
| MDL: | MFCD07776630 |
| LogP: | -0.16320 |
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Triazole/Tetrazole
N-Benzyl-1-(1-ethyl-1H-1,2,4-triazol-5-yl)methanamine dihydrochloride
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