4'-[(7-Butyl-5-oxo-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-3',5'-difluorobiphenyl-2-carbonitrile

HCID 136337140

Basic information

Standard SMILES
CCCCc1c(Cc2c(F)cc(-c3ccccc3C#N)cc2F)c(=O)[nH]c2ncnn12
InChIKey
WEDJSMCRXBAZGO-UHFFFAOYSA-N
Molecular formula
C23H19F2N5O
Average molar mass
419.4 g/mol
Monoisotopic mass
419.15576657

Names & identifiers

Preferred name
4'-[(7-Butyl-5-oxo-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-3',5'-difluorobiphenyl-2-carbonitrile
IUPAC
2-[4-[(7-butyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-3,5-difluorophenyl]benzonitrile

Names & synonyms

SCHEMBL1373318WEDJSMCRXBAZGO-UHFFFAOYSA-N4'-[(7-butyl-5-oxo-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]-3',5'-difluorobiphenyl-2-carbonitrile

Database identifiers

PubChem CID
136337140

Properties

Computed structural properties

XLogP
4.7
Topological polar surface area
83.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
6
Heavy atoms
31

Related reactions

11 records

Compound notes

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