N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(7-oxo-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide
Formula:C21H16N6O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(7-oxo-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(7-oxo-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide |
| MolecularFormula | C21H16N6O4 |
| Smiles | O=C(CN(c1ncnn11)C(c2ccccc2)=CC1=O)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C21H16N6O4/c28-19(25-23-10-14-6-7-17-18(8-14)31-13-30-17)11-26-16(15-4-2-1-3-5-15)9-20(29)27-21(26)22-12-24-27/h1-10,12H,11,13H2,(H,25,28) |
| InChIK | DMJSZFLGNWREID-UHFFFAOYSA-N |
| TotalMolweight | 416.396 |
| Molweight | 416.396 |
| MonoisotopicMass | 416.123304 |
| CLogP | 3.2492 |
| CLogS | -5.491 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 306.75 |
| Relative PSA | 0.33059 |
| PolarSurfaceArea | 110.94 |
| Druglikeness | 6.4044 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(7-oxo-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide | 2 - N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(7-oxo-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetamide
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