A1JY4
Summary
| Name: | (E)-2-(4-(4-((4-butyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)benzylidene)hydrazine-1-carbothioamide |
| Synonyms: | 1-[({E})-[4-[4-[(4-butyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]phenyl]methylideneamino]thiourea |
| Formula: | C21 H24 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 424.519 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(~{E})-[4-[4-[(4-butyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]phenyl]methylideneamino]thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H24N6O2S/c1-2-3-4-17-14-27(26-24-17)13-16-7-10-20(19(28)11-16)29-18-8-5-15(6-9-18)12-23-25-21(22)30/h5-12,14,28H,2-4,13H2,1H3,(H3,22,25,30)/b23-12+ |
| InChIKey | InChI | 1.06 | OKMVBQIAOSHJJR-FSJBWODESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCc1cn(Cc2ccc(Oc3ccc(cc3)\C=N\NC(N)=S)c(O)c2)nn1 |
| SMILES | CACTVS | 3.385 | CCCCc1cn(Cc2ccc(Oc3ccc(cc3)C=NNC(N)=S)c(O)c2)nn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCc1cn(nn1)Cc2ccc(c(c2)O)Oc3ccc(cc3)/C=N/NC(=S)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCc1cn(nn1)Cc2ccc(c(c2)O)Oc3ccc(cc3)C=NNC(=S)N |
