Basic information
- CAS
791829-86-2- Standard SMILES
CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(CC(C)C)c(C#N)c(=O)n12- InChIKey
SZZYPZMBQUIXRA-UHFFFAOYSA-N- Molecular formula
- C19H18ClN5O3
- Average molar mass
- 399.8 g/mol
Names & identifiers
- Preferred name
- Ethyl 1-(3-chlorophenyl)-6-cyano-7-isobutyl-5-oxo-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
- IUPAC
- ethyl 1-(3-chlorophenyl)-6-cyano-7-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
- English name
- ethyl 1-(3-chlorophenyl)-6-cyano-7-isobutyl-5-oxo-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
- Molecular formula
- C19H18ClN5O3
- Molecular weight
- 399.83
Names & synonyms
ethyl 1-(3-chlorophenyl)-6-cyano-7-isobutyl-5-oxo-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate791829-86-2MLS000548482CHEMBL1536605HMS2408E22ethyl 1-(3-chlorophenyl)-6-cyano-7-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylateSMR000115529AO-476/432503311,2,4-Triazolo[4,3-a]pyrimidine-3-carboxylic acid, 1-(3-chlorophenyl)-6-cyano-1,5-dihydro-7-(2-methylpropyl)-5-oxo-, ethyl ester
Database identifiers
- CAS
791829-86-2- ChEMBL
CHEMBL1536605
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 823
Physicochemical properties
- Boiling point
- 502.7 · 502.7±60.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- -5.39 · -5.39±0.60(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…