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

C19H22N6O — CID 135444614

IUPAC5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(OCCC)cc3)nn12
InChIInChI=1S/C19H22N6O/c1-3-5-6-15-22-18-16(20-12-21-18)19-23-17(24-25(15)19)13-7-9-14(10-8-13)26-11-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,20,21)
InChIKeyODRIUSPRMZPRHG-UHFFFAOYSA-N
MW350.43 g/mol
LogP3.80
Rot. Bonds7

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

5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135444614) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135444614
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(OCCC)cc3)nn12
InChIInChI=1S/C19H22N6O/c1-3-5-6-15-22-18-16(20-12-21-18)19-23-17(24-25(15)19)13-7-9-14(10-8-13)26-11-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,20,21)
InChIKeyODRIUSPRMZPRHG-UHFFFAOYSA-N
XLogP3.80
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.80
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-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (CID 135444614) is 5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is CCCCc1nc2nc[nH]c2c2nc(-c3ccc(OCCC)cc3)nn12.
What is the InChIKey of 5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is ODRIUSPRMZPRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-3-5-6-15-22-18-16(20-12-21-18)19-23-17(24-25(15)19)13-7-9-14(10-8-13)26-11-4-2/h7-10,12H,3-6,11H2,1-2H3,(H,20,21).
What are the key properties of 5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 350.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-(4-propoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135444614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).