2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
Formula:C23H16N6OClF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide |
| MolecularFormula | C23H16N6OClF3S |
| Smiles | O=C(CSc1nnc(-c2ccncc2)n1-c(cc1)ccc1Cl)N/N=C\c1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C23H16ClF3N6OS/c24-18-5-7-19(8-6-18)33-21(16-9-11-28-12-10-16)31-32-22(33)35-14-20(34)30-29-13-15-1-3-17(4-2-15)23(25,26)27/h1-13H,14H2,(H,30,34) |
| InChIK | NYCOHOHVQJGDMU-UHFFFAOYSA-N |
| TotalMolweight | 516.934 |
| Molweight | 516.934 |
| MonoisotopicMass | 516.07469 |
| CLogP | 4.9852 |
| CLogS | -9.135 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 368.12 |
| Relative PSA | 0.2534 |
| PolarSurfaceArea | 110.36 |
| Druglikeness | -1.7411 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 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 | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide | 2 - 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
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