3TX
Summary
| Name: | 4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol |
| Formula: | C17 H12 N4 O |
| Formal charge: | 0 |
| Formula weight: | 288.303 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol |
| OpenEye OEToolkits | 1.9.2 | 4-(4-quinolin-2-yl-1,2,3-triazol-1-yl)phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cccc4 |
| InChI | InChI | 1.03 | InChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H |
| InChIKey | InChI | 1.03 | QSDNOMVFORBNKO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3 |
| SMILES | CACTVS | 3.385 | Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O |
