4-[(Z)-anthracen-9-ylmethylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Formula:C24H18N4OS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-anthracen-9-ylmethylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 4-[(Z)-anthracen-9-ylmethylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C24H18N4OS |
| Smiles | S=C(NN=C1COc2ccccc2)N1/N=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C24H18N4OS/c30-24-27-26-23(16-29-19-10-2-1-3-11-19)28(24)25-15-22-20-12-6-4-8-17(20)14-18-9-5-7-13-21(18)22/h1-15H,16H2,(H,27,30) |
| InChIK | VOLBSECTDPFLDZ-UHFFFAOYSA-N |
| TotalMolweight | 410.5 |
| Molweight | 410.5 |
| MonoisotopicMass | 410.120131 |
| CLogP | 5.284 |
| CLogS | -7.443 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 314.68 |
| Relative PSA | 0.24161 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | 3.1787 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-anthracen-9-ylmethylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-anthracen-9-ylmethylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off