N-[(Z)-(3-chlorophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Formula:C22H17N6OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-chlorophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is a drug-like molecule.
| MolName | N-[(Z)-(3-chlorophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide |
| MolecularFormula | C22H17N6OClS |
| Smiles | O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C\c1cccc(Cl)c1 |
| InChI | InChI=1S/C22H17ClN6OS/c23-18-6-4-5-16(13-18)14-25-26-20(30)15-31-22-28-27-21(17-9-11-24-12-10-17)29(22)19-7-2-1-3-8-19/h1-14H,15H2,(H,26,30) |
| InChIK | SBUVJKJDRSVXBX-UHFFFAOYSA-N |
| TotalMolweight | 448.937 |
| Molweight | 448.937 |
| MonoisotopicMass | 448.087306 |
| CLogP | 4.1369 |
| CLogS | -8.357 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 338.66 |
| Relative PSA | 0.27544 |
| PolarSurfaceArea | 110.36 |
| Druglikeness | 5.4489 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - N-[(Z)-(3-chlorophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide | 2 - N-[(Z)-(3-chlorophenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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