| SpectraBase Compound ID | JNCjkL6xque |
|---|---|
| InChI | InChI=1S/C12H12ClN3OS/c1-3-16-11(9-5-4-6-10(13)7-9)14-15-12(16)18-8(2)17/h4-7H,3H2,1-2H3 |
| InChIKey | HBACGOIMWHYXLU-UHFFFAOYSA-N |
| Mol Weight | 281.76 g/mol |
| Molecular Formula | C12H12ClN3OS |
| Exact Mass | 281.038961 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EFPKFcnZMnl |
|---|---|
| Name | 5-(3-Chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl hydrosulfide, acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 281.038960891 u |
| Formula | C12H12ClN3OS |
| InChI | InChI=1S/C12H12ClN3OS/c1-3-16-11(9-5-4-6-10(13)7-9)14-15-12(16)18-8(2)17/h4-7H,3H2,1-2H3 |
| InChIKey | HBACGOIMWHYXLU-UHFFFAOYSA-N |
| SMILES | C=1(SC(C)=O)N(C(=NN1)C1=CC(=CC=C1)Cl)CC |