2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
Formula:C23H23N6O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C23H23N6O3ClS |
| Smiles | [O-][N+](c1cccc(/C=N\NC(CSc2nnc(-c(cc3)ccc3Cl)n2C2CCCCC2)=O)c1)=O |
| InChI | InChI=1S/C23H23ClN6O3S/c24-18-11-9-17(10-12-18)22-27-28-23(29(22)19-6-2-1-3-7-19)34-15-21(31)26-25-14-16-5-4-8-20(13-16)30(32)33/h4-5,8-14,19H,1-3,6-7,15H2,(H,26,31) |
| InChIK | KMNFVFMXQVPZIK-UHFFFAOYSA-N |
| TotalMolweight | 498.994 |
| Molweight | 498.994 |
| MonoisotopicMass | 498.124086 |
| CLogP | 4.7304 |
| CLogS | -6.802 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 371.61 |
| Relative PSA | 0.30336 |
| PolarSurfaceArea | 143.29 |
| Druglikeness | -4.6933 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide | 2 - 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
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