N-[3-(methylsulfanyl)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl)acetamide
Chemical Structure Depiction of
N-[3-(methylsulfanyl)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl)acetamide
N-[3-(methylsulfanyl)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl)acetamide
Compound characteristics
| Compound ID: | S336-0300 |
| Compound Name: | N-[3-(methylsulfanyl)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-3H-[1,2,4]triazolo[4,3-a]azepin-2(5H)-yl)acetamide |
| Molecular Weight: | 332.42 |
| Molecular Formula: | C16 H20 N4 O2 S |
| Smiles: | CSc1cccc(c1)NC(CN1C(N2CCCCCC2=N1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.7046 |
| logD: | 2.7046 |
| logSw: | -3.0924 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 56.665 |
| InChI Key: | ORRNBSIZEVSEMY-UHFFFAOYSA-N |