4-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Formula:C21H17N5OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C21H17N5OS |
| Smiles | S=C(NN=C1c2ccncc2)N1/N=C\c1cc(OCc2ccccc2)ccc1 |
| InChI | InChI=1S/C21H17N5OS/c28-21-25-24-20(18-9-11-22-12-10-18)26(21)23-14-17-7-4-8-19(13-17)27-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,25,28) |
| InChIK | SSQMHZBUNVIYRK-UHFFFAOYSA-N |
| TotalMolweight | 387.466 |
| Molweight | 387.466 |
| MonoisotopicMass | 387.11538 |
| CLogP | 3.6422 |
| CLogS | -4.997 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 304 |
| Relative PSA | 0.28618 |
| PolarSurfaceArea | 94.2 |
| Druglikeness | 3.1787 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 4-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
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