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

C14H14N6O — CID 135512738

IUPAC5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccco3)nn12
InChIInChI=1S/C14H14N6O/c1-2-3-6-10-17-13-11(15-8-16-13)14-18-12(19-20(10)14)9-5-4-7-21-9/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyBCDHSTOVMGOMCW-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.60
Rot. Bonds4

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

5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135512738) has the molecular formula C14H14N6O and a molecular weight of 282.31 g/mol. Its IUPAC name is 5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135512738
Molecular FormulaC14H14N6O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccco3)nn12
InChIInChI=1S/C14H14N6O/c1-2-3-6-10-17-13-11(15-8-16-13)14-18-12(19-20(10)14)9-5-4-7-21-9/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyBCDHSTOVMGOMCW-UHFFFAOYSA-N
XLogP2.60
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine (CID 135512738) is 5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine is CCCCc1nc2nc[nH]c2c2nc(-c3ccco3)nn12.
What is the InChIKey of 5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is BCDHSTOVMGOMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O/c1-2-3-6-10-17-13-11(15-8-16-13)14-18-12(19-20(10)14)9-5-4-7-21-9/h4-5,7-8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine?
5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 282.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-(furan-2-yl)-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135512738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).