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

C17H18N6 — CID 135450786

IUPAC5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCCc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C17H18N6/c1-2-3-5-10-13-20-16-14(18-11-19-16)17-21-15(22-23(13)17)12-8-6-4-7-9-12/h4,6-9,11H,2-3,5,10H2,1H3,(H,18,19)
InChIKeyCFXLUAWKGPSLGN-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.40
Rot. Bonds5

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

5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135450786) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135450786
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCCc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C17H18N6/c1-2-3-5-10-13-20-16-14(18-11-19-16)17-21-15(22-23(13)17)12-8-6-4-7-9-12/h4,6-9,11H,2-3,5,10H2,1H3,(H,18,19)
InChIKeyCFXLUAWKGPSLGN-UHFFFAOYSA-N
XLogP3.40
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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N-(2-phenylethyl)-9H-purin-6-amine
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1-(tert-Butyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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5-Butyl-8-phenyl-3H-[1,2,4]triazolo[5,1-i]purine
CID 135457998
4-(2-(1H-Imidazol-4-YL)ethylamino)-2-(phenylamino)pyrazolo(1,5-A)(1,3,5)triazine-8-carbonitrile
CID 24779678
3MB-PP1
CID 24865390
N6-Benzyl-9H-purine-2,6-diamine
CID 16409607
Vlx-600
CID 6410104
6-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
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CID 138105936
CID 138105936

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine (CID 135450786) is 5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine is CCCCCc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12.
What is the InChIKey of 5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is CFXLUAWKGPSLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6/c1-2-3-5-10-13-20-16-14(18-11-19-16)17-21-15(22-23(13)17)12-8-6-4-7-9-12/h4,6-9,11H,2-3,5,10H2,1H3,(H,18,19).
What are the key properties of 5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine?
5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 306.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-8-phenyl-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135450786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).