2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
Formula:C24H21N6OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide |
| MolecularFormula | C24H21N6OClS |
| Smiles | O=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)N/N=C\c(cccc1)c1Cl |
| InChI | InChI=1S/C24H21ClN6OS/c25-21-14-8-7-9-18(21)15-27-29-23(32)17-33-24-30-28-22(16-26-19-10-3-1-4-11-19)31(24)20-12-5-2-6-13-20/h1-15,26H,16-17H2,(H,29,32) |
| InChIK | HWXWUSMZXYDRMS-UHFFFAOYSA-N |
| TotalMolweight | 476.991 |
| Molweight | 476.991 |
| MonoisotopicMass | 476.118606 |
| CLogP | 4.4494 |
| CLogS | -7.674 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 365.12 |
| Relative PSA | 0.25682 |
| PolarSurfaceArea | 109.5 |
| Druglikeness | 5.8933 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide | 2 - 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off