2-[(E)-3-(4-chlorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylprop-2-enylidene]propanedinitrile
Formula:C19H11N6ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3-(4-chlorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylprop-2-enylidene]propanedinitrile is a drug-like molecule.
| MolName | 2-[(E)-3-(4-chlorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylprop-2-enylidene]propanedinitrile |
| MolecularFormula | C19H11N6ClS |
| Smiles | N#CC(C#N)=C/C=C(\c(cc1)ccc1Cl)/Sc1nnnn1-c1ccccc1 |
| InChI | InChI=1S/C19H11ClN6S/c20-16-9-7-15(8-10-16)18(11-6-14(12-21)13-22)27-19-23-24-25-26(19)17-4-2-1-3-5-17/h1-11H |
| InChIK | ZYDOGIBZWRNYED-UHFFFAOYSA-N |
| TotalMolweight | 390.857 |
| Molweight | 390.857 |
| MonoisotopicMass | 390.045441 |
| CLogP | 3.9571 |
| CLogS | -4.52 |
| H Acceptors | 6 |
| TotalSurfaceArea | 304.01 |
| Relative PSA | 0.27759 |
| PolarSurfaceArea | 116.48 |
| Druglikeness | -6.8995 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; 1,1-dinitrile |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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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1 - 2-[(E)-3-(4-chlorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylprop-2-enylidene]propanedinitrile | 2 - 2-[(E)-3-(4-chlorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylprop-2-enylidene]propanedinitrile
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