Basic information
- CAS
878562-37-9- Standard SMILES
CCN(CC)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1- InChIKey
ZUWNVVPKBZCDIW-UHFFFAOYSA-N- Molecular formula
- C16H22N4O2S
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.14634713
Names & identifiers
- Preferred name
- N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
- IUPAC
- N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
Names & synonyms
MLS001174127CHEMBL1566303DTXSID301329038HMS2897H19AKOS001224133N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide878562-37-9SMR000595025AB00748502-01Z24695504N,N-diethyl-2-{[5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Database identifiers
- CAS
878562-37-9- PubChem CID
- 8439366
- DTXSID
DTXSID301329038- ChEMBL
CHEMBL1566303
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 90.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 445
Experimental & physicochemical properties
Solubility34 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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