N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-[(E)-2-phenylethenyl]sulfonylpropanamide
Formula:C21H20N6O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-[(E)-2-phenylethenyl]sulfonylpropanamide is a drug-like molecule.
| MolName | N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-[(E)-2-phenylethenyl]sulfonylpropanamide |
| MolecularFormula | C21H20N6O3S |
| Smiles | O=C(CCS(/C=C/c1ccccc1)(=O)=O)Nc1cn(Cn2nnc3c2cccc3)nc1 |
| InChI | InChI=1S/C21H20N6O3S/c28-21(11-13-31(29,30)12-10-17-6-2-1-3-7-17)23-18-14-22-26(15-18)16-27-20-9-5-4-8-19(20)24-25-27/h1-10,12,14-15H,11,13,16H2,(H,23,28) |
| InChIK | UQSZTJFSMIYHMI-UHFFFAOYSA-N |
| TotalMolweight | 436.495 |
| Molweight | 436.495 |
| MonoisotopicMass | 436.131759 |
| CLogP | 1.8017 |
| CLogS | -4.167 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 327.63 |
| Relative PSA | 0.3044 |
| PolarSurfaceArea | 120.15 |
| Druglikeness | -4.4423 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | methanediamine |
| Shape Index | 0.64516 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 5 |
| StereoCon |
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