3-benzyl-4-[(Z)-benzylideneamino]-1H-1,2,4-triazol-5-one
Formula:C16H14N4O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-benzyl-4-[(Z)-benzylideneamino]-1H-1,2,4-triazol-5-one is a drug-like molecule.
| MolName | 3-benzyl-4-[(Z)-benzylideneamino]-1H-1,2,4-triazol-5-one |
| MolecularFormula | C16H14N4O |
| Smiles | O=C(NN=C1Cc2ccccc2)N1/N=C\c1ccccc1 |
| InChI | InChI=1S/C16H14N4O/c21-16-19-18-15(11-13-7-3-1-4-8-13)20(16)17-12-14-9-5-2-6-10-14/h1-10,12H,11H2,(H,19,21) |
| InChIK | NRDSBBVQVGMRRD-UHFFFAOYSA-N |
| TotalMolweight | 278.314 |
| Molweight | 278.314 |
| MonoisotopicMass | 278.116761 |
| CLogP | 2.9579 |
| CLogS | -4.332 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 220.52 |
| Relative PSA | 0.23159 |
| PolarSurfaceArea | 57.06 |
| Druglikeness | 4.6165 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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