84A
Summary
| Name: | p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide |
| Formula: | C18 H8 Fe N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 400.192 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-5-yl]cyclopentadienyl}iron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(cc1)n2nncc2C3%11C%13=C%12C5=C34)N |
| InChI | InChI | 1.02 | InChI=1S/C13H7N4O2S.C5H.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;/h5-9H,(H2,14,18,19);1H; |
| InChIKey | InChI | 1.02 | WWIHYUIYNLRDPX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | [Fe]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2[C]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C]|8%10)c%11cnnn%11c%12ccc(cc%12)[S](N)(=O)=O |
| SMILES | CACTVS | 3.370 | [Fe]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2[C]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C]|8%10)c%11cnnn%11c%12ccc(cc%12)[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1n2c(cnn2)C34C5=C6[Fe]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(ccc1n2c(cnn2)C34C5=C6[Fe]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O)N |
