N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Formula:C23H22N6O3Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide |
| MolecularFormula | C23H22N6O3Cl2S |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(CSc2nnc(-c(cc3)ccc3Cl)n2C2CCCCC2)=O)c1Cl)=O |
| InChI | InChI=1S/C23H22Cl2N6O3S/c24-17-8-6-15(7-9-17)22-28-29-23(30(22)18-4-2-1-3-5-18)35-14-21(32)27-26-13-16-12-19(31(33)34)10-11-20(16)25/h6-13,18H,1-5,14H2,(H,27,32) |
| InChIK | CVUKNHANWHLKHH-UHFFFAOYSA-N |
| TotalMolweight | 533.439 |
| Molweight | 533.439 |
| MonoisotopicMass | 532.085113 |
| CLogP | 5.3364 |
| CLogS | -7.538 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 387.03 |
| Relative PSA | 0.29127 |
| 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 | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| 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 - N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide | 2 - N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off