2-[(E)-3-phenyl-3-(1-phenyltetrazol-5-yl)sulfanylprop-2-enylidene]propanedinitrile
Formula:C19H12N6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-phenyl-3-(1-phenyltetrazol-5-yl)sulfanylprop-2-enylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[(E)-3-phenyl-3-(1-phenyltetrazol-5-yl)sulfanylprop-2-enylidene]propanedinitrile |
| MolecularFormula | C19H12N6S |
| Smiles | N#CC(C#N)=C/C=C(\c1ccccc1)/Sc1nnnn1-c1ccccc1 |
| InChI | InChI=1S/C19H12N6S/c20-13-15(14-21)11-12-18(16-7-3-1-4-8-16)26-19-22-23-24-25(19)17-9-5-2-6-10-17/h1-12H |
| InChIK | HDLNIBLFVGVGTD-UHFFFAOYSA-N |
| TotalMolweight | 356.412 |
| Molweight | 356.412 |
| MonoisotopicMass | 356.084414 |
| CLogP | 3.3511 |
| CLogS | -3.784 |
| H Acceptors | 6 |
| TotalSurfaceArea | 288.59 |
| Relative PSA | 0.29242 |
| PolarSurfaceArea | 116.48 |
| Druglikeness | -6.937 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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