A1JY5
Summary
| Name: | (E)-2-(4-(4-((4-butyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)-3-fluorobenzylidene)hydrazine-1-carbothioamide |
| Synonyms: | 1-[((E})-[4-[4-[(4-butyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]-3-fluoranyl-phenyl]methylideneamino]thiourea |
| Formula: | C21 H23 F N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 442.51 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]-3-fluoranyl-phenyl]methylideneamino]thiourea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H23FN6O2S/c1-2-3-4-16-13-28(27-25-16)12-15-6-8-20(18(29)10-15)30-19-7-5-14(9-17(19)22)11-24-26-21(23)31/h5-11,13,29H,2-4,12H2,1H3,(H3,23,26,31)/b24-11+ |
| InChIKey | InChI | 1.06 | MNGKSYIMIMDIHT-BHGWPJFGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCc1cn(Cc2ccc(Oc3ccc(/C=N/NC(N)=S)cc3F)c(O)c2)nn1 |
| SMILES | CACTVS | 3.385 | CCCCc1cn(Cc2ccc(Oc3ccc(C=NNC(N)=S)cc3F)c(O)c2)nn1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCc1cn(nn1)Cc2ccc(c(c2)O)Oc3ccc(cc3F)/C=N/NC(=S)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCc1cn(nn1)Cc2ccc(c(c2)O)Oc3ccc(cc3F)C=NNC(=S)N |
