3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one

C11H14N6O — CID 3077745

IUPAC3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(C)nnc2c2c1ncn2C
InChIInChI=1S/C11H14N6O/c1-4-5-16-9-8(15(3)6-12-9)10-14-13-7(2)17(10)11(16)18/h6H,4-5H2,1-3H3
InChIKeyFVTULCWPOGTEAN-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.50
Rot. Bonds2

About 3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one

3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 3077745) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is 3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID3077745
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCn1c(=O)n2c(C)nnc2c2c1ncn2C
InChIInChI=1S/C11H14N6O/c1-4-5-16-9-8(15(3)6-12-9)10-14-13-7(2)17(10)11(16)18/h6H,4-5H2,1-3H3
InChIKeyFVTULCWPOGTEAN-UHFFFAOYSA-N
XLogP0.50
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one (CID 3077745) is 3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one is CCCn1c(=O)n2c(C)nnc2c2c1ncn2C.
What is the InChIKey of 3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is FVTULCWPOGTEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O/c1-4-5-16-9-8(15(3)6-12-9)10-14-13-7(2)17(10)11(16)18/h6H,4-5H2,1-3H3.
What are the key properties of 3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one?
3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 246.27 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 3077745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).