(Z)-1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
Formula:C20H21N7O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is a drug-like molecule.
| MolName | (Z)-1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine |
| MolecularFormula | C20H21N7O2 |
| Smiles | [O-][N+](c(cc(/C=N\n1cnnc1)cc1)c1N1CCN(Cc2ccccc2)CC1)=O |
| InChI | InChI=1S/C20H21N7O2/c28-27(29)20-12-18(13-23-26-15-21-22-16-26)6-7-19(20)25-10-8-24(9-11-25)14-17-4-2-1-3-5-17/h1-7,12-13,15-16H,8-11,14H2 |
| InChIK | PLZMUNGGLHLHHW-UHFFFAOYSA-N |
| TotalMolweight | 391.434 |
| Molweight | 391.434 |
| MonoisotopicMass | 391.175673 |
| CLogP | 0.5767 |
| CLogS | -5.698 |
| H Acceptors | 9 |
| TotalSurfaceArea | 303.83 |
| Relative PSA | 0.2562 |
| PolarSurfaceArea | 95.37 |
| Druglikeness | 3.0585 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine | 2 - (Z)-1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
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