ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
Chemical Structure Depiction of
ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
Compound characteristics
| Compound ID: | C677-0050 |
| Compound Name: | ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate |
| Molecular Weight: | 503.62 |
| Molecular Formula: | C27 H29 N5 O3 S |
| Smiles: | CCOC(c1ccccc1NC(CSc1nnc(Cc2cccn2C)n1CCc1ccccc1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.4592 |
| logD: | 4.4454 |
| logSw: | -4.3047 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 71.027 |
| InChI Key: | XYOHHVVUCHJKFH-UHFFFAOYSA-N |