![4-allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol](/api/spectrum/18dT8pnAdx/structure.png?h=300&w=458 "4-allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol")
| SpectraBase Compound ID | 8jp5TKkRQP1 |
|---|---|
| InChI | InChI=1S/C13H15N3OS/c1-3-8-16-12(14-15-13(16)18)9-17-11-7-5-4-6-10(11)2/h3-7H,1,8-9H2,2H3,(H,15,18) |
| InChIKey | UXZAKEGSCMCZGC-UHFFFAOYSA-N |
| Mol Weight | 261.34 g/mol |
| Molecular Formula | C13H15N3OS |
| Exact Mass | 261.093583 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 18dT8pnAdx |
|---|---|
| Name | 4-Allyl-5-[(2-methylphenoxy)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 | 261.093583288 u |
| Formula | C13H15N3OS |
| InChI | InChI=1S/C13H15N3OS/c1-3-8-16-12(14-15-13(16)18)9-17-11-7-5-4-6-10(11)2/h3-7H,1,8-9H2,2H3,(H,15,18) |
| InChIKey | UXZAKEGSCMCZGC-UHFFFAOYSA-N |
| Molecular Weight | 261.343 g/mol |
| SMILES | SC=1N(C(=NN1)COC1=C(C)C=CC=C1)CC=C |