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

C18H20N6 — CID 135512751

IUPAC5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCCCc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C18H20N6/c1-2-3-4-8-11-14-21-17-15(19-12-20-17)18-22-16(23-24(14)18)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,19,20)
InChIKeyFXPQXNWVRJVPNB-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.79
Rot. Bonds6

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

5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135512751) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135512751
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCCCc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C18H20N6/c1-2-3-4-8-11-14-21-17-15(19-12-20-17)18-22-16(23-24(14)18)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,19,20)
InChIKeyFXPQXNWVRJVPNB-UHFFFAOYSA-N
XLogP3.79
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine (CID 135512751) is 5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine is CCCCCCc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12.
What is the InChIKey of 5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is FXPQXNWVRJVPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c1-2-3-4-8-11-14-21-17-15(19-12-20-17)18-22-16(23-24(14)18)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,19,20).
What are the key properties of 5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine?
5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 320.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135512751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).