2I8
Summary
| Name: | 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide |
| Formula: | C27 H25 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 479.533 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H25N7O2/c1-3-25(35)29-20-13-18(26-22-9-5-6-10-23(22)31-32-26)12-19(14-20)27(36)28-15-21-16-34(33-30-21)24-11-7-4-8-17(24)2/h4-14,16H,3,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32) |
| InChIKey | InChI | 1.03 | QQDZTTUGTUHXSR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)c5ccccc5C |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)c5ccccc5C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)c3ccccc3C)c4c5ccccc5[nH]n4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)c3ccccc3C)c4c5ccccc5[nH]n4 |
