A1JY6
Summary
| Name: | (E)-2-(4-(4-((4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)-3-chlorobenzylidene)hydrazine-1-carbothioamide |
| Synonyms: | 1-[({E})-[3-chloranyl-4-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]phenyl]methylideneamino]thiourea |
| Formula: | C20 H19 Cl N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 442.922 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(~{E})-[3-chloranyl-4-[4-[(4-cyclopropyl-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/C20H19ClN6O2S/c21-15-7-12(9-23-25-20(22)30)1-5-18(15)29-19-6-2-13(8-17(19)28)10-27-11-16(24-26-27)14-3-4-14/h1-2,5-9,11,14,28H,3-4,10H2,(H3,22,25,30)/b23-9+ |
| InChIKey | InChI | 1.06 | FYMJBIRSPKWEFW-NUGSKGIGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=S)N\N=C\c1ccc(Oc2ccc(Cn3cc(nn3)C4CC4)cc2O)c(Cl)c1 |
| SMILES | CACTVS | 3.385 | NC(=S)NN=Cc1ccc(Oc2ccc(Cn3cc(nn3)C4CC4)cc2O)c(Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Cn2cc(nn2)C3CC3)O)Oc4ccc(cc4Cl)/C=N/NC(=S)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Cn2cc(nn2)C3CC3)O)Oc4ccc(cc4Cl)C=NNC(=S)N |
