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

C13H17N7 — CID 118709411

IUPAC9-hexyl-6-(1,2,4-triazol-1-yl)purine
SMILESCCCCCCn1cnc2c(-n3cncn3)ncnc21
InChIInChI=1S/C13H17N7/c1-2-3-4-5-6-19-10-17-11-12(19)15-8-16-13(11)20-9-14-7-18-20/h7-10H,2-6H2,1H3
InChIKeyZXGYBDMJDQNULE-UHFFFAOYSA-N
MW271.33 g/mol
LogP1.99
Rot. Bonds6

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

9-hexyl-6-(1,2,4-triazol-1-yl)purine (PubChem CID 118709411) has the molecular formula C13H17N7 and a molecular weight of 271.33 g/mol. Its IUPAC name is 9-hexyl-6-(1,2,4-triazol-1-yl)purine.

Molecular Properties

Compound Name9-hexyl-6-(1,2,4-triazol-1-yl)purine
PubChem CID118709411
Molecular FormulaC13H17N7
Molecular Weight271.33 g/mol
Exact Mass271.15
IUPAC Name9-hexyl-6-(1,2,4-triazol-1-yl)purine
SMILESCCCCCCn1cnc2c(-n3cncn3)ncnc21
InChIInChI=1S/C13H17N7/c1-2-3-4-5-6-19-10-17-11-12(19)15-8-16-13(11)20-9-14-7-18-20/h7-10H,2-6H2,1H3
InChIKeyZXGYBDMJDQNULE-UHFFFAOYSA-N
XLogP1.99
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 51.99
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-hexyl-6-(1,2,4-triazol-1-yl)purine?
The IUPAC name of 9-hexyl-6-(1,2,4-triazol-1-yl)purine (CID 118709411) is 9-hexyl-6-(1,2,4-triazol-1-yl)purine.
What is the SMILES notation for 9-hexyl-6-(1,2,4-triazol-1-yl)purine?
The canonical SMILES for 9-hexyl-6-(1,2,4-triazol-1-yl)purine is CCCCCCn1cnc2c(-n3cncn3)ncnc21.
What is the InChIKey of 9-hexyl-6-(1,2,4-triazol-1-yl)purine?
The InChIKey is ZXGYBDMJDQNULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7/c1-2-3-4-5-6-19-10-17-11-12(19)15-8-16-13(11)20-9-14-7-18-20/h7-10H,2-6H2,1H3.
What are the key properties of 9-hexyl-6-(1,2,4-triazol-1-yl)purine?
9-hexyl-6-(1,2,4-triazol-1-yl)purine has a molecular weight of 271.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-6-(1,2,4-triazol-1-yl)purine is sourced from PubChem (CID 118709411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).