N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Formula:C28H22N6OCl2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide |
| MolecularFormula | C28H22N6OCl2S |
| Smiles | O=C(CSc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)N/N=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C28H22Cl2N6OS/c29-21-14-13-20(24(30)15-21)16-32-34-27(37)18-38-28-35-33-26(36(28)22-9-2-1-3-10-22)17-31-25-12-6-8-19-7-4-5-11-23(19)25/h1-16,31H,17-18H2,(H,34,37) |
| InChIK | AWQBUEPRFWPCNP-UHFFFAOYSA-N |
| TotalMolweight | 561.496 |
| Molweight | 561.496 |
| MonoisotopicMass | 560.095283 |
| CLogP | 6.2498 |
| CLogS | -10.016 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 415.14 |
| Relative PSA | 0.22588 |
| PolarSurfaceArea | 109.5 |
| Druglikeness | 5.8933 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55263 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide | 2 - N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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