5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H15FN4O — CID 53389683

IUPAC5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cc2cccc(F)c2)c(C2CCC2)nc2nc[nH]n12
InChIInChI=1S/C16H15FN4O/c17-12-6-1-3-10(7-12)8-13-14(11-4-2-5-11)20-16-18-9-19-21(16)15(13)22/h1,3,6-7,9,11H,2,4-5,8H2,(H,18,19,20)
InChIKeyKQWVKOTUZVLZPY-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.41
Rot. Bonds3

About 5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53389683) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53389683
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cc2cccc(F)c2)c(C2CCC2)nc2nc[nH]n12
InChIInChI=1S/C16H15FN4O/c17-12-6-1-3-10(7-12)8-13-14(11-4-2-5-11)20-16-18-9-19-21(16)15(13)22/h1,3,6-7,9,11H,2,4-5,8H2,(H,18,19,20)
InChIKeyKQWVKOTUZVLZPY-UHFFFAOYSA-N
XLogP2.41
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53389683) is 5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c(Cc2cccc(F)c2)c(C2CCC2)nc2nc[nH]n12.
What is the InChIKey of 5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KQWVKOTUZVLZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c17-12-6-1-3-10(7-12)8-13-14(11-4-2-5-11)20-16-18-9-19-21(16)15(13)22/h1,3,6-7,9,11H,2,4-5,8H2,(H,18,19,20).
What are the key properties of 5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 298.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53389683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).