1-(2,6-Dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
Basic information
- CAS
851273-61-5- Standard SMILES
Cc1nnc(SCC(=O)N2CC(C)OC(C)C2)n1-c1ccccc1- InChIKey
NOTWWWDZKGECJR-UHFFFAOYSA-N- Molecular formula
- C17H22N4O2S
- Average molar mass
- 346.4 g/mol
- Monoisotopic mass
- 346.14634713
Names & identifiers
- Preferred name
- 1-(2,6-Dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
- IUPAC
- 1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
Names & synonyms
1-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanoneMLS001233823CHEMBL1589476DTXSID301329171HMS2896G03AKOS033903575851273-61-5SMR000592611Z241596551-(2,6-dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
Database identifiers
- CAS
851273-61-5- PubChem CID
- 4880950
- DTXSID
DTXSID301329171- ChEMBL
CHEMBL1589476
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 85.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 423
Experimental & physicochemical properties
Solubility51.6 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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