![3-(4-chlorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one](/api/spectrum/KoloCNe9Wq6/structure.png?h=300&w=458 "3-(4-chlorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one")
| SpectraBase Compound ID | KukvUKLWPBx |
|---|---|
| InChI | InChI=1S/C11H8ClN5O/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18) |
| InChIKey | MMKXSLFUSPXJDM-UHFFFAOYSA-N |
| Mol Weight | 261.67 g/mol |
| Molecular Formula | C11H8ClN5O |
| Exact Mass | 261.041738 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KoloCNe9Wq6 |
|---|---|
| Name | 3-(4-Chlorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-D]pyrimidin-7-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 261.041737597 u |
| Formula | C11H8ClN5O |
| InChI | InChI=1S/C11H8ClN5O/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18) |
| InChIKey | MMKXSLFUSPXJDM-UHFFFAOYSA-N |
| Molecular Weight | 261.672 g/mol |
| SMILES | C12=C(N=NN2CC=2C=CC(=CC2)Cl)C(=O)NC=N1 |