KCB
Summary
| Name: | (5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine |
| Formula: | C20 H21 Cl N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 400.859 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (5~{S},7~{R})-5-(4-chlorophenyl)-7-(2,3,4-trimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H21ClN4O3/c1-26-17-9-8-14(18(27-2)19(17)28-3)16-10-15(12-4-6-13(21)7-5-12)24-20-22-11-23-25(16)20/h4-9,11,15-16H,10H2,1-3H3,(H,22,23,24)/t15-,16+/m0/s1 |
| InChIKey | InChI | 1.06 | XHWFJRJOAPEGCX-JKSUJKDBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc([C@H]2C[C@H](Nc3ncnn23)c4ccc(Cl)cc4)c(OC)c1OC |
| SMILES | CACTVS | 3.385 | COc1ccc([CH]2C[CH](Nc3ncnn23)c4ccc(Cl)cc4)c(OC)c1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(c(c1OC)OC)[C@H]2C[C@H](Nc3n2ncn3)c4ccc(cc4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(c(c1OC)OC)C2CC(Nc3n2ncn3)c4ccc(cc4)Cl |
