![4-allyl-5-[(2,4-dichlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol](/api/spectrum/IsyJ01LrbQU/structure.png?h=300&w=458 "4-allyl-5-[(2,4-dichlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol")
| SpectraBase Compound ID | IVVpPHe47s4 |
|---|---|
| InChI | InChI=1S/C12H11Cl2N3OS/c1-2-5-17-11(15-16-12(17)19)7-18-10-4-3-8(13)6-9(10)14/h2-4,6H,1,5,7H2,(H,16,19) |
| InChIKey | PKODNQAVENEOML-UHFFFAOYSA-N |
| Mol Weight | 316.21 g/mol |
| Molecular Formula | C12H11Cl2N3OS |
| Exact Mass | 314.999989 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IsyJ01LrbQU |
|---|---|
| Name | 4-Allyl-5-[(2,4-dichlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 314.999988559 u |
| Formula | C12H11Cl2N3OS |
| InChI | InChI=1S/C12H11Cl2N3OS/c1-2-5-17-11(15-16-12(17)19)7-18-10-4-3-8(13)6-9(10)14/h2-4,6H,1,5,7H2,(H,16,19) |
| InChIKey | PKODNQAVENEOML-UHFFFAOYSA-N |
| SMILES | SC=1N(C(=NN1)COC=1C(=CC(=CC1)Cl)Cl)CC=C |