(E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
Formula:C25H20N6O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C25H20N6O4 |
| Smiles | N#C/C(/c(n1-c2ccccc2)nnc1N1CCOCC1)=C\c1ccc(-c2cccc([N+]([O-])=O)c2)o1 |
| InChI | InChI=1S/C25H20N6O4/c26-17-19(16-22-9-10-23(35-22)18-5-4-8-21(15-18)31(32)33)24-27-28-25(29-11-13-34-14-12-29)30(24)20-6-2-1-3-7-20/h1-10,15-16H,11-14H2 |
| InChIK | LJGRXBVWPVYCKK-UHFFFAOYSA-N |
| TotalMolweight | 468.472 |
| Molweight | 468.472 |
| MonoisotopicMass | 468.154604 |
| CLogP | 2.5102 |
| CLogS | -7.446 |
| H Acceptors | 10 |
| TotalSurfaceArea | 360.88 |
| Relative PSA | 0.27835 |
| PolarSurfaceArea | 125.93 |
| Druglikeness | -5.2322 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile | 2 - (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
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