(Z)-1-(2-morpholin-4-yl-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
Formula:C13H14N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(2-morpholin-4-yl-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine is a drug-like molecule.
| MolName | (Z)-1-(2-morpholin-4-yl-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine |
| MolecularFormula | C13H14N6O3 |
| Smiles | [O-][N+](c(cc1)cc(/C=N\n2cnnc2)c1N1CCOCC1)=O |
| InChI | InChI=1S/C13H14N6O3/c20-19(21)12-1-2-13(17-3-5-22-6-4-17)11(7-12)8-16-18-9-14-15-10-18/h1-2,7-10H,3-6H2 |
| InChIK | DEUUEPVRWHFROR-UHFFFAOYSA-N |
| TotalMolweight | 302.293 |
| Molweight | 302.293 |
| MonoisotopicMass | 302.112739 |
| CLogP | -0.0243 |
| CLogS | -4.873 |
| H Acceptors | 9 |
| TotalSurfaceArea | 230.01 |
| Relative PSA | 0.36646 |
| PolarSurfaceArea | 101.36 |
| Druglikeness | -1.0564 |
| 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 | 9 |
| Electronegative Atoms | 9 |
| 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-(2-morpholin-4-yl-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine | 2 - (Z)-1-(2-morpholin-4-yl-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
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