LD2
Summary
| Name: | 6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one |
| Synonyms: | 6-[(1E)-N-(3-mercapto-4H-1,2,4-triazolo-4-yl)-2-phenylethanimidoyl]-2H-1,4-benzooxazin-3(4H)-one |
| Formula: | C18 H15 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 365.409 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzoxazin-3(4H)-one |
| OpenEye OEToolkits | 1.7.2 | 6-[(E)-C-(phenylmethyl)-N-(3-sulfanyl-1,2,4-triazol-4-yl)carbonimidoyl]-4H-1,4-benzoxazin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1Nc4c(OC1)ccc(\C(=N\n2cnnc2S)Cc3ccccc3)c4 |
| InChI | InChI | 1.03 | InChI=1S/C18H15N5O2S/c24-17-10-25-16-7-6-13(9-15(16)20-17)14(8-12-4-2-1-3-5-12)22-23-11-19-21-18(23)26/h1-7,9,11H,8,10H2,(H,20,24)(H,21,26)/b22-14+ |
| InChIKey | InChI | 1.03 | VWKIYKOULJUXRZ-HYARGMPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Sc1nncn1/N=C(Cc2ccccc2)/c3ccc4OCC(=O)Nc4c3 |
| SMILES | CACTVS | 3.370 | Sc1nncn1N=C(Cc2ccccc2)c3ccc4OCC(=O)Nc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)C/C(=N\n2cnnc2S)/c3ccc4c(c3)NC(=O)CO4 |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CC(=Nn2cnnc2S)c3ccc4c(c3)NC(=O)CO4 |
