A1I80
Summary
| Name: | (2~{S})-2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]propan-1-ol |
| Formula: | C12 H12 Cl N5 O |
| Formal charge: | 0 |
| Formula weight: | 277.71 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H12ClN5O/c1-7(6-19)18-5-10(16-17-18)11-8-2-3-14-12(8)15-4-9(11)13/h2-5,7,19H,6H2,1H3,(H,14,15)/t7-/m0/s1 |
| InChIKey | InChI | 1.06 | VEBUFUGPOQCNLA-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CO)n1cc(nn1)c2c(Cl)cnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | C[CH](CO)n1cc(nn1)c2c(Cl)cnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CO)n1cc(nn1)c2c3cc[nH]c3ncc2Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CO)n1cc(nn1)c2c3cc[nH]c3ncc2Cl |
