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

C15H14N6 — CID 135537639

IUPAC8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C15H14N6/c1-2-6-11-18-14-12(16-9-17-14)15-19-13(20-21(11)15)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)
InChIKeyPLBAAFYUPQVOCF-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.62
Rot. Bonds3

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

8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135537639) has the molecular formula C15H14N6 and a molecular weight of 278.32 g/mol. Its IUPAC name is 8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135537639
Molecular FormulaC15H14N6
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C15H14N6/c1-2-6-11-18-14-12(16-9-17-14)15-19-13(20-21(11)15)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)
InChIKeyPLBAAFYUPQVOCF-UHFFFAOYSA-N
XLogP2.62
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine (CID 135537639) is 8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine is CCCc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12.
What is the InChIKey of 8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is PLBAAFYUPQVOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6/c1-2-6-11-18-14-12(16-9-17-14)15-19-13(20-21(11)15)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17).
What are the key properties of 8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine?
8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 278.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-5-propyl-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135537639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).