| SpectraBase Compound ID | 1j4iFT6sh1z |
|---|---|
| InChI | InChI=1S/C15H12N4O2S/c22-15-18-17-14(11-3-5-16-6-4-11)19(15)8-10-1-2-12-13(7-10)21-9-20-12/h1-7H,8-9H2,(H,18,22) |
| InChIKey | QDEAYNAYWWOBQI-UHFFFAOYSA-N |
| Mol Weight | 312.35 g/mol |
| Molecular Formula | C15H12N4O2S |
| Exact Mass | 312.068097 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5OCJDu5aigi |
|---|---|
| Name | 4H-1,2,4-Triazole-3-thiol, 4-(1,3-benzodioxol-5-ylmethyl)-5-(4-pyridinyl)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.068096814 u |
| Formula | C15H12N4O2S |
| InChI | InChI=1S/C15H12N4O2S/c22-15-18-17-14(11-3-5-16-6-4-11)19(15)8-10-1-2-12-13(7-10)21-9-20-12/h1-7H,8-9H2,(H,18,22) |
| InChIKey | QDEAYNAYWWOBQI-UHFFFAOYSA-N |
| SMILES | SC=1N(C(=NN1)C1=CC=NC=C1)CC1=CC=2OCOC2C=C1 |