N-[(Z)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Formula:C23H18N5OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide |
| MolecularFormula | C23H18N5OClS |
| Smiles | O=C(CSc1nnc(-c(cc2)ccc2Cl)n1-c1ccccc1)N/N=C\c1ccccc1 |
| InChI | InChI=1S/C23H18ClN5OS/c24-19-13-11-18(12-14-19)22-27-28-23(29(22)20-9-5-2-6-10-20)31-16-21(30)26-25-15-17-7-3-1-4-8-17/h1-15H,16H2,(H,26,30) |
| InChIK | MDCMJEMQBINXMW-UHFFFAOYSA-N |
| TotalMolweight | 447.949 |
| Molweight | 447.949 |
| MonoisotopicMass | 447.092057 |
| CLogP | 5.1378 |
| CLogS | -9.152 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 339.9 |
| Relative PSA | 0.24216 |
| PolarSurfaceArea | 97.47 |
| Druglikeness | 5.4489 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - N-[(Z)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide | 2 - N-[(Z)-benzylideneamino]-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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