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

C16H16N6 — CID 135457998

IUPAC5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C16H16N6/c1-2-3-9-12-19-15-13(17-10-18-15)16-20-14(21-22(12)16)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,17,18)
InChIKeyLTQQXOYFDPLYHI-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.01
Rot. Bonds4

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

5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135457998) has the molecular formula C16H16N6 and a molecular weight of 292.35 g/mol. Its IUPAC name is 5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135457998
Molecular FormulaC16H16N6
Molecular Weight292.35 g/mol
Exact Mass292.14
IUPAC Name5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C16H16N6/c1-2-3-9-12-19-15-13(17-10-18-15)16-20-14(21-22(12)16)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,17,18)
InChIKeyLTQQXOYFDPLYHI-UHFFFAOYSA-N
XLogP3.01
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine (CID 135457998) is 5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine is CCCCc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12.
What is the InChIKey of 5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is LTQQXOYFDPLYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6/c1-2-3-9-12-19-15-13(17-10-18-15)16-20-14(21-22(12)16)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,17,18).
What are the key properties of 5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine?
5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 292.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135457998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).