Basic information
- CAS
108734-91-4- Standard SMILES
CCOC(=O)C(C)n1nc(-c2ccc(OC)cc2)c(-c2ccc(Cl)cc2)nc1=O- InChIKey
XDNGKSOMPIYGNQ-UHFFFAOYSA-N- Molecular formula
- C21H20ClN3O4
- Average molar mass
- 413.9 g/mol
- Monoisotopic mass
- 413.1142338
Names & identifiers
- Preferred name
- 1,2,4-Triazine-2(3H)-acetic acid, 5-(4-chlorophenyl)-6-(4-methoxyphenyl)-alpha-methyl-3-oxo-,ethyl ester
- IUPAC
- ethyl 2-[5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanoate
Names & synonyms
108734-91-41,2,4-Triazine-2(3H)-acetic acid, 5-(4-chlorophenyl)-6-(4-methoxyphenyl)-alpha-methyl-3-oxo-,ethyl esterRefChem:215049DTXSID80910850Ethyl 2-[5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2(3H)-yl]propanoate
Database identifiers
- CAS
108734-91-4- PubChem CID
- 3065752
- DTXSID
DTXSID80910850
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 80.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 665
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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