WNN
Summary
| Name: | 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide |
| Formula: | C20 H18 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 422.46 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 4-oxidanylidene-N-[[3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]phenyl]methyl]-3H-quinazoline-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1c4ccccc4N=C(N1)C(=O)NCc3cc(OCCSc2ncnn2)ccc3 |
| InChI | InChI | 1.03 | InChI=1S/C20H18N6O3S/c27-18-15-6-1-2-7-16(15)24-17(25-18)19(28)21-11-13-4-3-5-14(10-13)29-8-9-30-20-22-12-23-26-20/h1-7,10,12H,8-9,11H2,(H,21,28)(H,22,23,26)(H,24,25,27) |
| InChIKey | InChI | 1.03 | OXTBPBSHWBJLJN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccccc4C(=O)N3 |
| SMILES | CACTVS | 3.370 | O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccccc4C(=O)N3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C(=O)NC(=N2)C(=O)NCc3cccc(c3)OCCSc4nc[nH]n4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C(=O)NC(=N2)C(=O)NCc3cccc(c3)OCCSc4nc[nH]n4 |
