[4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenyl] 3-nitrobenzoate
Formula:C16H11N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C16H11N5O4 |
| Smiles | [O-][N+](c1cc(C(Oc2ccc(/C=N\n3cnnc3)cc2)=O)ccc1)=O |
| InChI | InChI=1S/C16H11N5O4/c22-16(13-2-1-3-14(8-13)21(23)24)25-15-6-4-12(5-7-15)9-19-20-10-17-18-11-20/h1-11H |
| InChIK | NACXBMVHMJQKLP-UHFFFAOYSA-N |
| TotalMolweight | 337.294 |
| Molweight | 337.294 |
| MonoisotopicMass | 337.081105 |
| CLogP | 1.7372 |
| CLogS | -6.24 |
| H Acceptors | 9 |
| TotalSurfaceArea | 255.68 |
| Relative PSA | 0.36679 |
| PolarSurfaceArea | 115.19 |
| Druglikeness | -2.0747 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenyl] 3-nitrobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off