A1JGP
Summary
| Name: | (2~{R})-1-[3-(aminomethyl)-1,2,4-triazol-1-yl]-3-[2,5-bis(chloranyl)phenoxy]propan-2-ol |
| Formula: | C12 H14 Cl2 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 317.171 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-1-[3-(aminomethyl)-1,2,4-triazol-1-yl]-3-[2,5-bis(chloranyl)phenoxy]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H14Cl2N4O2/c13-8-1-2-10(14)11(3-8)20-6-9(19)5-18-7-16-12(4-15)17-18/h1-3,7,9,19H,4-6,15H2/t9-/m1/s1 |
| InChIKey | InChI | 1.06 | JFKYCZYNJAAIKX-SECBINFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1ncn(C[C@@H](O)COc2cc(Cl)ccc2Cl)n1 |
| SMILES | CACTVS | 3.385 | NCc1ncn(C[CH](O)COc2cc(Cl)ccc2Cl)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Cl)OC[C@@H](Cn2cnc(n2)CN)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Cl)OCC(Cn2cnc(n2)CN)O)Cl |
