D9J
Summary
| Name: | (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol |
| Formula: | C24 H19 Cl2 F5 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 621.343 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H19Cl2F5N6O4/c1-9-32-23(37(34-9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(27)18(26)14(28)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | OBZWBMTWYDLHBX-WHCFWRGISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nn(c(n1)[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1nn(c(n1)[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nc(n(n1)c2cc(ccc2C(F)(F)F)Cl)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nc(n(n1)c2cc(ccc2C(F)(F)F)Cl)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(c(c5)F)Cl)F)O |
