3-(benzotriazol-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide
Formula:C18H17N5O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-(benzotriazol-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide is a drug-like molecule.
| MolName | 3-(benzotriazol-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide |
| MolecularFormula | C18H17N5O |
| Smiles | O=C(CCn1nnc2c1cccc2)N/N=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C18H17N5O/c24-18(21-19-13-6-9-15-7-2-1-3-8-15)12-14-23-17-11-5-4-10-16(17)20-22-23/h1-11,13H,12,14H2,(H,21,24) |
| InChIK | SKIUKAARLLGZPZ-UHFFFAOYSA-N |
| TotalMolweight | 319.367 |
| Molweight | 319.367 |
| MonoisotopicMass | 319.14331 |
| CLogP | 2.3162 |
| CLogS | -3.902 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 262.33 |
| Relative PSA | 0.24709 |
| PolarSurfaceArea | 72.17 |
| Druglikeness | 1.3051 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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