4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Formula:C26H20N6S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C26H20N6S |
| Smiles | S=C(NN=C1c2ncccc2)N1/N=C\c(cc1)ccc1N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C26H20N6S/c33-26-30-29-25(24-13-7-8-18-27-24)32(26)28-19-20-14-16-23(17-15-20)31(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-19H,(H,30,33) |
| InChIK | TYDXGFMKADGECB-UHFFFAOYSA-N |
| TotalMolweight | 448.553 |
| Molweight | 448.553 |
| MonoisotopicMass | 448.147014 |
| CLogP | 4.9425 |
| CLogS | -7.856 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 350.3 |
| Relative PSA | 0.22995 |
| PolarSurfaceArea | 88.21 |
| Druglikeness | 3.9279 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 1 |
| Symmetricatoms | 10 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
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