9-octyl-6-(1,2,4-triazol-1-yl)purine

C15H21N7 — CID 118709413

IUPAC9-octyl-6-(1,2,4-triazol-1-yl)purine
SMILESCCCCCCCCn1cnc2c(-n3cncn3)ncnc21
InChIInChI=1S/C15H21N7/c1-2-3-4-5-6-7-8-21-12-19-13-14(21)17-10-18-15(13)22-11-16-9-20-22/h9-12H,2-8H2,1H3
InChIKeySTPOYXPRIPAZFN-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.77
Rot. Bonds8

About 9-octyl-6-(1,2,4-triazol-1-yl)purine

9-octyl-6-(1,2,4-triazol-1-yl)purine (PubChem CID 118709413) has the molecular formula C15H21N7 and a molecular weight of 299.38 g/mol. Its IUPAC name is 9-octyl-6-(1,2,4-triazol-1-yl)purine.

Molecular Properties

Compound Name9-octyl-6-(1,2,4-triazol-1-yl)purine
PubChem CID118709413
Molecular FormulaC15H21N7
Molecular Weight299.38 g/mol
Exact Mass299.19
IUPAC Name9-octyl-6-(1,2,4-triazol-1-yl)purine
SMILESCCCCCCCCn1cnc2c(-n3cncn3)ncnc21
InChIInChI=1S/C15H21N7/c1-2-3-4-5-6-7-8-21-12-19-13-14(21)17-10-18-15(13)22-11-16-9-20-22/h9-12H,2-8H2,1H3
InChIKeySTPOYXPRIPAZFN-UHFFFAOYSA-N
XLogP2.77
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 9-octyl-6-(1,2,4-triazol-1-yl)purine?
The IUPAC name of 9-octyl-6-(1,2,4-triazol-1-yl)purine (CID 118709413) is 9-octyl-6-(1,2,4-triazol-1-yl)purine.
What is the SMILES notation for 9-octyl-6-(1,2,4-triazol-1-yl)purine?
The canonical SMILES for 9-octyl-6-(1,2,4-triazol-1-yl)purine is CCCCCCCCn1cnc2c(-n3cncn3)ncnc21.
What is the InChIKey of 9-octyl-6-(1,2,4-triazol-1-yl)purine?
The InChIKey is STPOYXPRIPAZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7/c1-2-3-4-5-6-7-8-21-12-19-13-14(21)17-10-18-15(13)22-11-16-9-20-22/h9-12H,2-8H2,1H3.
What are the key properties of 9-octyl-6-(1,2,4-triazol-1-yl)purine?
9-octyl-6-(1,2,4-triazol-1-yl)purine has a molecular weight of 299.38 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octyl-6-(1,2,4-triazol-1-yl)purine is sourced from PubChem (CID 118709413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).