2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
Formula:C29H22N5O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide |
| MolecularFormula | C29H22N5O2BrS |
| Smiles | O=C(CSc1nnc(-c2cccc(Br)c2)n1-c1ccccc1)N/N=C\c1cc(Oc2ccccc2)ccc1 |
| InChI | InChI=1S/C29H22BrN5O2S/c30-23-11-8-10-22(18-23)28-33-34-29(35(28)24-12-3-1-4-13-24)38-20-27(36)32-31-19-21-9-7-16-26(17-21)37-25-14-5-2-6-15-25/h1-19H,20H2,(H,32,36) |
| InChIK | XDSJBFGEDXKXKS-UHFFFAOYSA-N |
| TotalMolweight | 584.497 |
| Molweight | 584.497 |
| MonoisotopicMass | 583.067756 |
| CLogP | 6.6526 |
| CLogS | -11.547 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 412.87 |
| Relative PSA | 0.22358 |
| PolarSurfaceArea | 106.7 |
| Druglikeness | 3.5489 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55263 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide | 2 - 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]acetamide
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