84A
Summary
| Name: | p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide |
| Formula: | C18 H16 Fe N4 O2 S |
| Formal charge: | null |
| Formula weight: | 408.255 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-5-yl]cyclopentadienyl}iron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NS(=O)(=O)c1ccc(cc1)n1nncc1C12[CH]3=[CH]4[CH]5=[CH]1[Fe]34513452[CH]2=[CH]1[CH]3=[CH]4C25 |
| InChI | InChI | 1.06 | InChI=1S/C13H11N4O2S.C5H5.Fe/c14-20(18,19)12-7-5-11(6-8-12)17-13(9-15-16-17)10-3-1-2-4-10;1-2-4-5-3-1;/h1-9H,(H2,14,18,19);1-5H; |
| InChIKey | InChI | 1.06 | NDYQTHYYMORCCB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(cc1)n2nncc2C3([Fe]C4C=CC=C4)C=CC=C3 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc(cc1)n2nncc2C3([Fe]C4C=CC=C4)C=CC=C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1n2c(cnn2)C34[CH]5=[CH]6[Fe]5378912([CH]6=[CH]74)[CH]3=[CH]8C9[CH]1=[CH]23)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(ccc1n2c(cnn2)C34[CH]5=[CH]6[Fe]5378912([CH]6=[CH]74)[CH]3=[CH]8C9[CH]1=[CH]23)S(=O)(=O)N |
