3-(furan-2-yl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C20H16N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(furan-2-yl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(furan-2-yl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C20H16N4O2S |
| Smiles | S=C(NN=C1c2ccco2)N1/N=C\c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C20H16N4O2S/c27-20-23-22-19(18-7-4-12-25-18)24(20)21-13-15-8-10-17(11-9-15)26-14-16-5-2-1-3-6-16/h1-13H,14H2,(H,23,27) |
| InChIK | IFCOTXZRUXKUAI-UHFFFAOYSA-N |
| TotalMolweight | 376.439 |
| Molweight | 376.439 |
| MonoisotopicMass | 376.099396 |
| CLogP | 3.8318 |
| CLogS | -5.474 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 294.93 |
| Relative PSA | 0.30563 |
| PolarSurfaceArea | 94.45 |
| Druglikeness | 3.2912 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.62963 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| StereoCon |
Click to Load Molecule:
1 - 3-(furan-2-yl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(furan-2-yl)-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off