4-(5-nitro-2H-triazol-4-yl)aniline
Formula:C8H7N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(5-nitro-2H-triazol-4-yl)aniline is a drug-like molecule.
| MolName | 4-(5-nitro-2H-triazol-4-yl)aniline |
| MolecularFormula | C8H7N5O2 |
| Smiles | Nc(cc1)ccc1-c1n[nH]nc1[N+]([O-])=O |
| InChI | InChI=1S/C8H7N5O2/c9-6-3-1-5(2-4-6)7-8(13(14)15)11-12-10-7/h1-4H,9H2,(H,10,11,12) |
| InChIK | XAMRWTQGFJLJMR-UHFFFAOYSA-N |
| TotalMolweight | 205.177 |
| Molweight | 205.177 |
| MonoisotopicMass | 205.059975 |
| CLogP | -0.2985 |
| CLogS | -3.017 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 152.3 |
| Relative PSA | 0.53592 |
| PolarSurfaceArea | 113.41 |
| Druglikeness | -4.9361 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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