Basic information
- Standard SMILES
CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n(Cc2ccc(C(=O)OC)cc2)c2ncnn12- InChIKey
BLEJYUXPSRVCKZ-UHFFFAOYSA-N- Molecular formula
- C31H27N5O3
- Average molar mass
- 517.6 g/mol
- Monoisotopic mass
- 517.21138974
Names & identifiers
- Preferred name
- methyl 4-({6-[(2'-cyanobiphenyl-4-yl)methyl]-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}methyl)benzoate
- IUPAC
- methyl 4-[[6-[[4-(2-cyanophenyl)phenyl]methyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methyl]benzoate
Names & synonyms
SCHEMBL1371710BLEJYUXPSRVCKZ-UHFFFAOYSA-Nmethyl 4-({6-[(2'-cyanobiphenyl-4-yl)methyl]-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}methyl)benzoate
Database identifiers
- PubChem CID
- 67009166
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 957
Related reactions
12 records
Compound notes
Loading…