4-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Formula:C23H16N7ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C23H16N7ClS |
| Smiles | S=C(NN=C1c2ccncc2)N1/N=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1Cl |
| InChI | InChI=1S/C23H16ClN7S/c24-19-8-6-16(7-9-19)21-18(15-30(29-21)20-4-2-1-3-5-20)14-26-31-22(27-28-23(31)32)17-10-12-25-13-11-17/h1-15H,(H,28,32) |
| InChIK | VIPPXOKBHLPGHE-UHFFFAOYSA-N |
| TotalMolweight | 457.948 |
| Molweight | 457.948 |
| MonoisotopicMass | 457.08764 |
| CLogP | 3.8191 |
| CLogS | -5.905 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 343.38 |
| Relative PSA | 0.2762 |
| PolarSurfaceArea | 102.79 |
| Druglikeness | 4.1534 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 4-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
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