Basic information
- CAS
878792-32-6- Standard SMILES
CSc1nccc(-c2[nH]c(-c3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1- InChIKey
PNFODLUWBLVNJD-UHFFFAOYSA-N- Molecular formula
- C22H15N5O2S
- Average molar mass
- 413.5 g/mol
- Monoisotopic mass
- 413.09464591
Names & identifiers
- Preferred name
- 4-[4-(1,3-Benzodioxol-5-yl)-5-[2-(methylthio)-4-pyrimidinyl]-1H-imidazol-2-yl]benzonitrile
- IUPAC
- 4-[4-(1,3-benzodioxol-5-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]benzonitrile
Names & synonyms
878792-32-6SCHEMBL5137950DTXSID4011219584-[4-(1,3-Benzodioxol-5-yl)-5-[2-(methylthio)-4-pyrimidinyl]-1H-imidazol-2-yl]benzonitrile4-[4-benzo[1,3]dioxol-5-yl-5-(2-methylsulfanyl-pyrimidin-4-yl)-1h-imidazol-2-yl]-benzonitrileDB-2950684-{5-(2H-1,3-Benzodioxol-5-yl)-4-[2-(methylsulfanyl)pyrimidin-4-yl]-1H-imidazol-2-yl}benzonitrile
Database identifiers
- CAS
878792-32-6- PubChem CID
- 11640227
- DTXSID
DTXSID401121958
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 636
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…