1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
Formula:C24H23N5OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is a drug-like molecule.
| MolName | 1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone |
| MolecularFormula | C24H23N5OS |
| Smiles | O=C(CSc1ncn[nH]1)N(C(C1CCC2)c3ccccc3)N=C1/C2=C\c1ccccc1 |
| InChI | InChI=1S/C24H23N5OS/c30-21(15-31-24-25-16-26-27-24)29-23(18-10-5-2-6-11-18)20-13-7-12-19(22(20)28-29)14-17-8-3-1-4-9-17/h1-6,8-11,14,16,20,23H,7,12-13,15H2,(H,25,26,27) |
| InChIK | LSIJNKFABIXGQN-UHFFFAOYSA-N |
| TotalMolweight | 429.547 |
| Molweight | 429.547 |
| MonoisotopicMass | 429.16233 |
| CLogP | 4.0813 |
| CLogS | -4.833 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 326.13 |
| Relative PSA | 0.24996 |
| PolarSurfaceArea | 99.54 |
| Druglikeness | 1.9154 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone | 2 - 1-[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
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