4-[(Z)-(4-phenylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Formula:C20H15N5S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(4-phenylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(4-phenylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C20H15N5S |
| Smiles | S=C(NN=C1c2ccncc2)N1/N=C\c(cc1)ccc1-c1ccccc1 |
| InChI | InChI=1S/C20H15N5S/c26-20-24-23-19(18-10-12-21-13-11-18)25(20)22-14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-14H,(H,24,26) |
| InChIK | MAXPBGIABADKOQ-UHFFFAOYSA-N |
| TotalMolweight | 357.44 |
| Molweight | 357.44 |
| MonoisotopicMass | 357.104815 |
| CLogP | 3.9533 |
| CLogS | -5.742 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 280.24 |
| Relative PSA | 0.27476 |
| PolarSurfaceArea | 84.97 |
| Druglikeness | 3.5915 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 4-[(Z)-(4-phenylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(4-phenylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
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