5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine

C11H14N6 — CID 135512719

IUPAC5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(C)nn12
InChIInChI=1S/C11H14N6/c1-3-4-5-8-15-10-9(12-6-13-10)11-14-7(2)16-17(8)11/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyQJMWXEZAWUTEAM-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.65
Rot. Bonds3

About 5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine

5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135512719) has the molecular formula C11H14N6 and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135512719
Molecular FormulaC11H14N6
Molecular Weight230.27 g/mol
Exact Mass230.13
IUPAC Name5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(C)nn12
InChIInChI=1S/C11H14N6/c1-3-4-5-8-15-10-9(12-6-13-10)11-14-7(2)16-17(8)11/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyQJMWXEZAWUTEAM-UHFFFAOYSA-N
XLogP1.65
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine (CID 135512719) is 5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine is CCCCc1nc2nc[nH]c2c2nc(C)nn12.
What is the InChIKey of 5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is QJMWXEZAWUTEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6/c1-3-4-5-8-15-10-9(12-6-13-10)11-14-7(2)16-17(8)11/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine?
5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 230.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-methyl-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135512719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).