![3-{[4-(2-Aminoethyl)-1,2,3-triazol-1-yl]methyl}benzonitrile](/api/spectrum/2c6dvbopkrg/structure.png?h=300&w=458 "3-{[4-(2-Aminoethyl)-1,2,3-triazol-1-yl]methyl}benzonitrile")
| SpectraBase Compound ID | CrmwIROIRab |
|---|---|
| InChI | InChI=1S/C12H13N5/c13-5-4-12-9-17(16-15-12)8-11-3-1-2-10(6-11)7-14/h1-3,6,9H,4-5,8,13H2 |
| InChIKey | OKSOPBMLGFWJNH-UHFFFAOYSA-N |
| Mol Weight | 227.27 g/mol |
| Molecular Formula | C12H13N5 |
| Exact Mass | 227.117095 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 2c6dvbopkrg |
|---|---|
| Name | 3-{[4-(2-Aminoethyl)-1,2,3-triazol-1-yl]methyl}benzonitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 227.117095439 u |
| Formula | C12H13N5 |
| InChI | InChI=1S/C12H13N5/c13-5-4-12-9-17(16-15-12)8-11-3-1-2-10(6-11)7-14/h1-3,6,9H,4-5,8,13H2 |
| InChIKey | OKSOPBMLGFWJNH-UHFFFAOYSA-N |
| Molecular Weight | 227.271 g/mol |
| SMILES | C(N1C=C(CCN)N=N1)C=1C=C(C=CC1)C#N |