[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl] (Z)-N-anilinobenzenecarboximidothioate
Formula:C34H33N5OS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl] (Z)-N-anilinobenzenecarboximidothioate is not a drug-like molecule.
| MolName | [5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl] (Z)-N-anilinobenzenecarboximidothioate |
| MolecularFormula | C34H33N5OS |
| Smiles | C(c(n1-c2ccccc2)nnc1S/C(/c1ccccc1)=N\Nc1ccccc1)Oc1ccc(C2CCCCC2)cc1 |
| InChI | InChI=1S/C34H33N5OS/c1-5-13-26(14-6-1)27-21-23-31(24-22-27)40-25-32-36-38-34(39(32)30-19-11-4-12-20-30)41-33(28-15-7-2-8-16-28)37-35-29-17-9-3-10-18-29/h2-4,7-12,15-24,26,35H,1,5-6,13-14,25H2 |
| InChIK | MEDLAMOUACABIV-UHFFFAOYSA-N |
| TotalMolweight | 559.736 |
| Molweight | 559.736 |
| MonoisotopicMass | 559.24058 |
| CLogP | 9.1069 |
| CLogS | -9.882 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 442.5 |
| Relative PSA | 0.17914 |
| PolarSurfaceArea | 89.63 |
| Druglikeness | -1.9318 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5122 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 10 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 9 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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