A1ASF
Summary
| Name: | 4-[5-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1,2,5-oxadiazol-3-yl]-1~{H}-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol |
| Formula: | C6 H2 N8 O4 S |
| Formal charge: | 0 |
| Formula weight: | 282.196 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol |
| OpenEye OEToolkits | 2.0.7 | 4-[5-(4-nitro-1,2,5-oxadiazol-3-yl)-1~{H}-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Sc1nonc1c1n[NH]c(n1)c1nonc1[N+]([O-])=O |
| InChI | InChI | 1.06 | InChI=1S/C6H2N8O4S/c15-14(16)5-1(10-17-12-5)3-7-4(9-8-3)2-6(19)13-18-11-2/h(H,13,19)(H,7,8,9) |
| InChIKey | InChI | 1.06 | DTRNBHKJXJWUPL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | [O-][N+](=O)c1nonc1c2[nH]nc(n2)c3nonc3S |
| SMILES | CACTVS | 3.385 | [O-][N+](=O)c1nonc1c2[nH]nc(n2)c3nonc3S |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1(c(non1)[N+](=O)[O-])c2[nH]nc(n2)c3c(non3)S |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1(c(non1)[N+](=O)[O-])c2[nH]nc(n2)c3c(non3)S |
