![3-Butyl-6-phenethyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]-1,2,4-triazin-5-one](/api/spectrum/A4EvQrY6aE4/structure.png?h=300&w=458 "3-Butyl-6-phenethyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]-1,2,4-triazin-5-one")
| SpectraBase Compound ID | 4YMJezcwKFH |
|---|---|
| InChI | InChI=1S/C29H29N7O/c1-2-3-13-27-31-30-26(19-16-21-9-5-4-6-10-21)29(37)36(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28-32-34-35-33-28/h4-12,14-15,17-18H,2-3,13,16,19-20H2,1H3,(H,32,33,34,35) |
| InChIKey | IQCSUVBCALWDBG-UHFFFAOYSA-N |
| Mol Weight | 491.6 g/mol |
| Molecular Formula | C29H29N7O |
| Exact Mass | 491.243359 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | A4EvQrY6aE4 |
|---|---|
| Name | 3-Butyl-6-phenethyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]-1,2,4-triazin-5-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 491.243358581 u |
| Formula | C29H29N7O |
| InChI | InChI=1S/C29H29N7O/c1-2-3-13-27-31-30-26(19-16-21-9-5-4-6-10-21)29(37)36(27)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)28-32-34-35-33-28/h4-12,14-15,17-18H,2-3,13,16,19-20H2,1H3,(H,32,33,34,35) |
| InChIKey | IQCSUVBCALWDBG-UHFFFAOYSA-N |
| Molecular Weight | 491.599 g/mol |
| SMILES | C1(N(C(=NN=C1CCC1=CC=CC=C1)CCCC)CC=1C=CC(C=2C(C3=NN=NN3)=CC=CC2)=CC1)=O |