4-[(Z)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
Formula:C25H20N6OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is a drug-like molecule.
| MolName | 4-[(Z)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one |
| MolecularFormula | C25H20N6OS |
| Smiles | O=C(C=NNC1=S)N1N=Cc(cc1)ccc1N(C(C1)c2ccccc2)N=C1c1ccccc1 |
| InChI | InChI=1S/C25H20N6OS/c32-24-17-26-28-25(33)31(24)27-16-18-11-13-21(14-12-18)30-23(20-9-5-2-6-10-20)15-22(29-30)19-7-3-1-4-8-19/h1-14,16-17,23H,15H2,(H,28,33)/t23-/m0/s1 |
| InChIK | YYGUGRRHIZEVOV-QHCPKHFHSA-N |
| TotalMolweight | 452.541 |
| Molweight | 452.541 |
| MonoisotopicMass | 452.141929 |
| CLogP | 4.7137 |
| CLogS | -5.922 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 347.05 |
| Relative PSA | 0.27123 |
| PolarSurfaceArea | 104.75 |
| Druglikeness | 4.4396 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 4-[(Z)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one | 2 - 4-[(Z)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
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