7-hexyl-[1,2,4]triazolo[3,4-f]purine

C12H16N6 — CID 118709429

IUPAC7-hexyl-[1,2,4]triazolo[3,4-f]purine
SMILESCCCCCCn1cnc2c1ncn1cnnc21
InChIInChI=1S/C12H16N6/c1-2-3-4-5-6-17-7-13-10-11(17)14-8-18-9-15-16-12(10)18/h7-9H,2-6H2,1H3
InChIKeyGYHZQJNSQYJHCN-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.05
Rot. Bonds5

About 7-hexyl-[1,2,4]triazolo[3,4-f]purine

7-hexyl-[1,2,4]triazolo[3,4-f]purine (PubChem CID 118709429) has the molecular formula C12H16N6 and a molecular weight of 244.30 g/mol. Its IUPAC name is 7-hexyl-[1,2,4]triazolo[3,4-f]purine.

Molecular Properties

Compound Name7-hexyl-[1,2,4]triazolo[3,4-f]purine
PubChem CID118709429
Molecular FormulaC12H16N6
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Name7-hexyl-[1,2,4]triazolo[3,4-f]purine
SMILESCCCCCCn1cnc2c1ncn1cnnc21
InChIInChI=1S/C12H16N6/c1-2-3-4-5-6-17-7-13-10-11(17)14-8-18-9-15-16-12(10)18/h7-9H,2-6H2,1H3
InChIKeyGYHZQJNSQYJHCN-UHFFFAOYSA-N
XLogP2.05
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-hexyl-[1,2,4]triazolo[3,4-f]purine?
The IUPAC name of 7-hexyl-[1,2,4]triazolo[3,4-f]purine (CID 118709429) is 7-hexyl-[1,2,4]triazolo[3,4-f]purine.
What is the SMILES notation for 7-hexyl-[1,2,4]triazolo[3,4-f]purine?
The canonical SMILES for 7-hexyl-[1,2,4]triazolo[3,4-f]purine is CCCCCCn1cnc2c1ncn1cnnc21.
What is the InChIKey of 7-hexyl-[1,2,4]triazolo[3,4-f]purine?
The InChIKey is GYHZQJNSQYJHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6/c1-2-3-4-5-6-17-7-13-10-11(17)14-8-18-9-15-16-12(10)18/h7-9H,2-6H2,1H3.
What are the key properties of 7-hexyl-[1,2,4]triazolo[3,4-f]purine?
7-hexyl-[1,2,4]triazolo[3,4-f]purine has a molecular weight of 244.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-[1,2,4]triazolo[3,4-f]purine is sourced from PubChem (CID 118709429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).