N-[(Z)-(3-chlorophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Formula:C28H23N6OClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(3-chlorophenyl)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)-(3-chlorophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide |
| MolecularFormula | C28H23N6OClS |
| Smiles | O=C(CSc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)N/N=C\c1cccc(Cl)c1 |
| InChI | InChI=1S/C28H23ClN6OS/c29-22-11-6-8-20(16-22)17-31-33-27(36)19-37-28-34-32-26(35(28)23-12-2-1-3-13-23)18-30-25-15-7-10-21-9-4-5-14-24(21)25/h1-17,30H,18-19H2,(H,33,36) |
| InChIK | BRUKHGNEKKHWEA-UHFFFAOYSA-N |
| TotalMolweight | 527.051 |
| Molweight | 527.051 |
| MonoisotopicMass | 526.134256 |
| CLogP | 5.6438 |
| CLogS | -9.28 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 399.72 |
| Relative PSA | 0.23459 |
| 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 | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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 |
Click to Load Molecule:
1 - N-[(Z)-(3-chlorophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide | 2 - N-[(Z)-(3-chlorophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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