4-[(Z)-anthracen-9-ylmethylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
Formula:C23H22N4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-anthracen-9-ylmethylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 4-[(Z)-anthracen-9-ylmethylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C23H22N4S |
| Smiles | S=C(NN=C1C2CCCCC2)N1/N=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C23H22N4S/c28-23-26-25-22(16-8-2-1-3-9-16)27(23)24-15-21-19-12-6-4-10-17(19)14-18-11-5-7-13-20(18)21/h4-7,10-16H,1-3,8-9H2,(H,26,28) |
| InChIK | TXGKXBYXNQLSSL-UHFFFAOYSA-N |
| TotalMolweight | 386.522 |
| Molweight | 386.522 |
| MonoisotopicMass | 386.156516 |
| CLogP | 5.6094 |
| CLogS | -7.819 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 298.96 |
| Relative PSA | 0.22087 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -1.2517 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 7 |
| Symmetricatoms | 8 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-anthracen-9-ylmethylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-anthracen-9-ylmethylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off