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

C14H20N6 — CID 118709428

IUPAC7-octyl-[1,2,4]triazolo[3,4-f]purine
SMILESCCCCCCCCn1cnc2c1ncn1cnnc21
InChIInChI=1S/C14H20N6/c1-2-3-4-5-6-7-8-19-9-15-12-13(19)16-10-20-11-17-18-14(12)20/h9-11H,2-8H2,1H3
InChIKeyNMSNAPDAJKSCOL-UHFFFAOYSA-N
MW272.36 g/mol
LogP2.83
Rot. Bonds7

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

7-octyl-[1,2,4]triazolo[3,4-f]purine (PubChem CID 118709428) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 7-octyl-[1,2,4]triazolo[3,4-f]purine.

Molecular Properties

Compound Name7-octyl-[1,2,4]triazolo[3,4-f]purine
PubChem CID118709428
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name7-octyl-[1,2,4]triazolo[3,4-f]purine
SMILESCCCCCCCCn1cnc2c1ncn1cnnc21
InChIInChI=1S/C14H20N6/c1-2-3-4-5-6-7-8-19-9-15-12-13(19)16-10-20-11-17-18-14(12)20/h9-11H,2-8H2,1H3
InChIKeyNMSNAPDAJKSCOL-UHFFFAOYSA-N
XLogP2.83
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 52.83
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-octyl-[1,2,4]triazolo[3,4-f]purine?
The IUPAC name of 7-octyl-[1,2,4]triazolo[3,4-f]purine (CID 118709428) is 7-octyl-[1,2,4]triazolo[3,4-f]purine.
What is the SMILES notation for 7-octyl-[1,2,4]triazolo[3,4-f]purine?
The canonical SMILES for 7-octyl-[1,2,4]triazolo[3,4-f]purine is CCCCCCCCn1cnc2c1ncn1cnnc21.
What is the InChIKey of 7-octyl-[1,2,4]triazolo[3,4-f]purine?
The InChIKey is NMSNAPDAJKSCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c1-2-3-4-5-6-7-8-19-9-15-12-13(19)16-10-20-11-17-18-14(12)20/h9-11H,2-8H2,1H3.
What are the key properties of 7-octyl-[1,2,4]triazolo[3,4-f]purine?
7-octyl-[1,2,4]triazolo[3,4-f]purine has a molecular weight of 272.36 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-octyl-[1,2,4]triazolo[3,4-f]purine is sourced from PubChem (CID 118709428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).