9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one

C11H11F3N6O — CID 25061711

IUPAC9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCn1c2nc(C(F)(F)F)[nH]c2c(=O)n2cnnc12
InChIInChI=1S/C11H11F3N6O/c1-2-3-4-19-7-6(16-9(17-7)11(12,13)14)8(21)20-5-15-18-10(19)20/h5H,2-4H2,1H3,(H,16,17)
InChIKeyWTRFZKOSFRNURA-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.59
Rot. Bonds3

About 9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one

9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 25061711) has the molecular formula C11H11F3N6O and a molecular weight of 300.24 g/mol. Its IUPAC name is 9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID25061711
Molecular FormulaC11H11F3N6O
Molecular Weight300.24 g/mol
Exact Mass300.09
IUPAC Name9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCn1c2nc(C(F)(F)F)[nH]c2c(=O)n2cnnc12
InChIInChI=1S/C11H11F3N6O/c1-2-3-4-19-7-6(16-9(17-7)11(12,13)14)8(21)20-5-15-18-10(19)20/h5H,2-4H2,1H3,(H,16,17)
InChIKeyWTRFZKOSFRNURA-UHFFFAOYSA-N
XLogP1.59
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 25061711) is 9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCn1c2nc(C(F)(F)F)[nH]c2c(=O)n2cnnc12.
What is the InChIKey of 9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is WTRFZKOSFRNURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6O/c1-2-3-4-19-7-6(16-9(17-7)11(12,13)14)8(21)20-5-15-18-10(19)20/h5H,2-4H2,1H3,(H,16,17).
What are the key properties of 9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 300.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 25061711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).