4-[(Z)-(3-phenoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Formula:C20H15N5OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(3-phenoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(3-phenoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C20H15N5OS |
| Smiles | S=C(NN=C1c2ccncc2)N1/N=C\c1cc(Oc2ccccc2)ccc1 |
| InChI | InChI=1S/C20H15N5OS/c27-20-24-23-19(16-9-11-21-12-10-16)25(20)22-14-15-5-4-8-18(13-15)26-17-6-2-1-3-7-17/h1-14H,(H,24,27) |
| InChIK | MWNPZMGYCBYKPY-UHFFFAOYSA-N |
| TotalMolweight | 373.439 |
| Molweight | 373.439 |
| MonoisotopicMass | 373.09973 |
| CLogP | 3.6897 |
| CLogS | -5.953 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 290.24 |
| Relative PSA | 0.29975 |
| PolarSurfaceArea | 94.2 |
| Druglikeness | 3.4275 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 4-[(Z)-(3-phenoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(3-phenoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
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