ethyl 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
Basic information
- CAS
878567-98-7- Standard SMILES
CCOC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1- InChIKey
NNFHZAQKVJBRBT-UHFFFAOYSA-N- Molecular formula
- C14H17N3O3S
- Average molar mass
- 307.37 g/mol
- Monoisotopic mass
- 307.09906259
Names & identifiers
- Preferred name
- ethyl 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
- IUPAC
- ethyl 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
Names & synonyms
MLS001174138CHEMBL1713328DTXSID601331622HMS2869C10AKOS001257791SMR000588240AB00748545-01Z24696179Ethyl {[5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl}acetateethyl 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate878567-98-7
Database identifiers
- CAS
878567-98-7- PubChem CID
- 8439729
- DTXSID
DTXSID601331622- ChEMBL
CHEMBL1713328
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 96.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 408
Experimental & physicochemical properties
Solubility33.7 [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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