| SpectraBase Compound ID | KnACEZ0v334 |
|---|---|
| InChI | InChI=1S/C24H33N5O7/c1-12(9-20-26-24(25)28(27-20)16-4-6-17(7-5-16)29(33)34)8-18-22(32)21(31)15(11-35-18)10-19-23(36-19)13(2)14(3)30/h4-7,9,13-15,18-19,21-23,30-32H,8,10-11H2,1-3H3,(H2,25,26,27)/b12-9+/t13-,14-,15-,18-,19-,21+,22-,23-/m0/s1 |
| InChIKey | LIBUPCOPGXGFIB-MNXQGCJHSA-N |
| Mol Weight | 503.6 g/mol |
| Molecular Formula | C24H33N5O7 |
| Exact Mass | 503.237998 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2g3g98MPAHM |
|---|---|
| Name | 5-Amino-1-(p-nitrophenyl)-3-normonyl-1H-1,2,4-triazole |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 503.237998416 u |
| Formula | C24H33N5O7 |
| InChI | InChI=1S/C24H33N5O7/c1-12(9-20-26-24(25)28(27-20)16-4-6-17(7-5-16)29(33)34)8-18-22(32)21(31)15(11-35-18)10-19-23(36-19)13(2)14(3)30/h4-7,9,13-15,18-19,21-23,30-32H,8,10-11H2,1-3H3,(H2,25,26,27)/b12-9+/t13-,14-,15-,18-,19-,21+,22-,23-/m0/s1 |
| InChIKey | LIBUPCOPGXGFIB-MNXQGCJHSA-N |
| Molecular Weight | 503.556 g/mol |
| SMILES | C1(=NC(=NN1C1=CC=C(N(=O)=O)C=C1)\C=C\(C[C@]1([C@@]([C@](O)([C@](CO1)(C[C@@]1(O[C@]1([C@]([C@@](O)(C)[H])(C)[H])[H])[H])[H])[H])(O)[H])[H])C)N |