4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Formula:C21H15N7S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C21H15N7S2 |
| Smiles | S=C(NN=C1c2ccncc2)N1/N=C\c1cn(-c2ccccc2)nc1-c1cccs1 |
| InChI | InChI=1S/C21H15N7S2/c29-21-25-24-20(15-8-10-22-11-9-15)28(21)23-13-16-14-27(17-5-2-1-3-6-17)26-19(16)18-7-4-12-30-18/h1-14H,(H,25,29) |
| InChIK | HPPOJAVNGWJHQO-UHFFFAOYSA-N |
| TotalMolweight | 429.531 |
| Molweight | 429.531 |
| MonoisotopicMass | 429.083033 |
| CLogP | 3.2366 |
| CLogS | -5.09 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 323.9 |
| Relative PSA | 0.35567 |
| PolarSurfaceArea | 131.03 |
| Druglikeness | 5.6652 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
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