N-[(Z)-(2-bromophenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Formula:C22H16N6OBrClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(2-bromophenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide |
| MolecularFormula | C22H16N6OBrClS |
| Smiles | O=C(CSc1nnc(-c2ccncc2)n1-c(cc1)ccc1Cl)N/N=C\c(cccc1)c1Br |
| InChI | InChI=1S/C22H16BrClN6OS/c23-19-4-2-1-3-16(19)13-26-27-20(31)14-32-22-29-28-21(15-9-11-25-12-10-15)30(22)18-7-5-17(24)6-8-18/h1-13H,14H2,(H,27,31) |
| InChIK | QJQFWHVCMXMWBB-UHFFFAOYSA-N |
| TotalMolweight | 527.833 |
| Molweight | 527.833 |
| MonoisotopicMass | 525.997817 |
| CLogP | 4.8621 |
| CLogS | -9.191 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 357.29 |
| Relative PSA | 0.26108 |
| PolarSurfaceArea | 110.36 |
| Druglikeness | 3.6589 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - N-[(Z)-(2-bromophenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide | 2 - N-[(Z)-(2-bromophenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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