3RC
Summary
| Name: | 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine |
| Formula: | C16 H13 N5 |
| Formal charge: | 0 |
| Formula weight: | 275.308 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine |
| OpenEye OEToolkits | 1.7.6 | 3-[1-(phenylmethyl)-1,2,3-triazol-4-yl]-1H-pyrrolo[2,3-b]pyridine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1nn(cc1c3c2cccnc2nc3)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C16H13N5/c1-2-5-12(6-3-1)10-21-11-15(19-20-21)14-9-18-16-13(14)7-4-8-17-16/h1-9,11H,10H2,(H,17,18) |
| InChIKey | InChI | 1.03 | ZTBIRAQXLAIYLL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4 |
| SMILES | CACTVS | 3.370 | C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4 |
