(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Formula:C31H22N6OS
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is not a drug-like molecule.
| MolName | (5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one |
| MolecularFormula | C31H22N6OS |
| Smiles | O=C1n2nc(-c3ccncc3)nc2S/C1=C\c(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1 |
| InChI | InChI=1S/C31H22N6OS/c38-30-28(39-31-33-29(35-37(30)31)24-15-17-32-18-16-24)19-21-11-13-25(14-12-21)36-27(23-9-5-2-6-10-23)20-26(34-36)22-7-3-1-4-8-22/h1-19,27H,20H2/t27-/m0/s1 |
| InChIK | KWHAWAAPYRQRFF-MHZLTWQESA-N |
| TotalMolweight | 526.623 |
| Molweight | 526.623 |
| MonoisotopicMass | 526.157579 |
| CLogP | 5.8169 |
| CLogS | -7.688 |
| H Acceptors | 7 |
| TotalSurfaceArea | 390.26 |
| Relative PSA | 0.21875 |
| PolarSurfaceArea | 101.57 |
| Druglikeness | 4.8557 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 7 |
| Small Rings | 7 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 29 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| Aromatic Nitrogens | 4 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one | 2 - (5Z)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
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