1JV
Summary
| Name: | 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol |
| Formula: | C22 H21 F3 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 490.501 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol |
| OpenEye OEToolkits | 1.7.6 | 2-methyl-1-[4-[2-[2-[2,2,2-tris(fluoranyl)ethyl]-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)Cn5ncnc5c1nc4c(s1)CCOc3cc(c2cn(nc2)CC(O)(C)C)ccc34 |
| InChI | InChI | 1.03 | InChI=1S/C22H21F3N6O2S/c1-21(2,32)10-30-9-14(8-27-30)13-3-4-15-16(7-13)33-6-5-17-18(15)29-20(34-17)19-26-12-28-31(19)11-22(23,24)25/h3-4,7-9,12,32H,5-6,10-11H2,1-2H3 |
| InChIKey | InChI | 1.03 | VRJUJTMBOARYOG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(O)Cn1cc(cn1)c2ccc3c(OCCc4sc(nc34)c5ncnn5CC(F)(F)F)c2 |
| SMILES | CACTVS | 3.370 | CC(C)(O)Cn1cc(cn1)c2ccc3c(OCCc4sc(nc34)c5ncnn5CC(F)(F)F)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(Cn1cc(cn1)c2ccc-3c(c2)OCCc4c3nc(s4)c5ncnn5CC(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(Cn1cc(cn1)c2ccc-3c(c2)OCCc4c3nc(s4)c5ncnn5CC(F)(F)F)O |
