5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine

C18H20N6O — CID 135543600

IUPAC5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(OCC)cc3)nn12
InChIInChI=1S/C18H20N6O/c1-3-5-6-14-21-17-15(19-11-20-17)18-22-16(23-24(14)18)12-7-9-13(10-8-12)25-4-2/h7-11H,3-6H2,1-2H3,(H,19,20)
InChIKeyJSVCNDDQYUWICG-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.41
Rot. Bonds6

About 5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine

5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135543600) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135543600
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(OCC)cc3)nn12
InChIInChI=1S/C18H20N6O/c1-3-5-6-14-21-17-15(19-11-20-17)18-22-16(23-24(14)18)12-7-9-13(10-8-12)25-4-2/h7-11H,3-6H2,1-2H3,(H,19,20)
InChIKeyJSVCNDDQYUWICG-UHFFFAOYSA-N
XLogP3.41
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (CID 135543600) is 5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is CCCCc1nc2nc[nH]c2c2nc(-c3ccc(OCC)cc3)nn12.
What is the InChIKey of 5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is JSVCNDDQYUWICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-3-5-6-14-21-17-15(19-11-20-17)18-22-16(23-24(14)18)12-7-9-13(10-8-12)25-4-2/h7-11H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 336.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-(4-ethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135543600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).