N-[(Z)-(4-bromophenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
Formula:C16H11N6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-bromophenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine is a drug-like molecule.
| MolName | N-[(Z)-(4-bromophenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine |
| MolecularFormula | C16H11N6Br |
| Smiles | Brc1ccc(/C=N\Nc(c2c3cccc2)nn2c3nnc2)cc1 |
| InChI | InChI=1S/C16H11BrN6/c17-12-7-5-11(6-8-12)9-18-20-15-13-3-1-2-4-14(13)16-21-19-10-23(16)22-15/h1-10H,(H,20,22) |
| InChIK | TUYHGVWEWMHWTM-UHFFFAOYSA-N |
| TotalMolweight | 367.209 |
| Molweight | 367.209 |
| MonoisotopicMass | 366.022855 |
| CLogP | 4.6243 |
| CLogS | -6.071 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 244 |
| Relative PSA | 0.2616 |
| PolarSurfaceArea | 67.47 |
| Druglikeness | 2.5109 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-(4-bromophenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine | 2 - N-[(Z)-(4-bromophenyl)methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
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