2-[(5S)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N'-[1-(4-nitrophenyl)ethenyl]acetohydrazide
Formula:C20H20N6O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5S)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N'-[1-(4-nitrophenyl)ethenyl]acetohydrazide is a drug-like molecule.
| MolName | 2-[(5S)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N'-[1-(4-nitrophenyl)ethenyl]acetohydrazide |
| MolecularFormula | C20H20N6O4 |
| Smiles | C=C(c(cc1)ccc1[N+]([O-])=O)NNC(C[C@@H]1N=C(Cc2ccccc2)NNC1=O)=O |
| InChI | InChI=1S/C20H20N6O4/c1-13(15-7-9-16(10-8-15)26(29)30)22-24-19(27)12-17-20(28)25-23-18(21-17)11-14-5-3-2-4-6-14/h2-10,17,22H,1,11-12H2,(H,21,23)(H,24,27)(H,25,28)/t17-/m0/s1 |
| InChIK | NKZDQUVVXQODCJ-KRWDZBQOSA-N |
| TotalMolweight | 408.417 |
| Molweight | 408.417 |
| MonoisotopicMass | 408.154604 |
| CLogP | -1.3042 |
| CLogS | -4.596 |
| H Acceptors | 10 |
| H Donors | 4 |
| TotalSurfaceArea | 310.27 |
| Relative PSA | 0.36694 |
| PolarSurfaceArea | 140.44 |
| Druglikeness | -3.7108 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-[(5S)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N'-[1-(4-nitrophenyl)ethenyl]acetohydrazide | 2 - 2-[(5S)-3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl]-N'-[1-(4-nitrophenyl)ethenyl]acetohydrazide
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