(Z)-1-(5-nitro-2-piperidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
Formula:C14H16N6O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(5-nitro-2-piperidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is a drug-like molecule.
| MolName | (Z)-1-(5-nitro-2-piperidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine |
| MolecularFormula | C14H16N6O2 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\n2cnnc2)c1N1CCCCC1)=O |
| InChI | InChI=1S/C14H16N6O2/c21-20(22)13-4-5-14(18-6-2-1-3-7-18)12(8-13)9-17-19-10-15-16-11-19/h4-5,8-11H,1-3,6-7H2 |
| InChIK | UQVUEQYLQYLDFJ-UHFFFAOYSA-N |
| TotalMolweight | 300.321 |
| Molweight | 300.321 |
| MonoisotopicMass | 300.133474 |
| CLogP | 1.1397 |
| CLogS | -5.762 |
| H Acceptors | 8 |
| TotalSurfaceArea | 233.77 |
| Relative PSA | 0.31779 |
| PolarSurfaceArea | 92.13 |
| Druglikeness | -1.6943 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-1-(5-nitro-2-piperidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine | 2 - (Z)-1-(5-nitro-2-piperidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
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