9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one

C12H13F3N6O — CID 25061710

IUPAC9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(C(F)(F)F)[nH]c2c(=O)n2cnnc12
InChIInChI=1S/C12H13F3N6O/c1-2-3-4-5-20-8-7(17-10(18-8)12(13,14)15)9(22)21-6-16-19-11(20)21/h6H,2-5H2,1H3,(H,17,18)
InChIKeyVBLLWMZXAGVZLU-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.98
Rot. Bonds4

About 9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one

9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 25061710) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is 9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID25061710
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(C(F)(F)F)[nH]c2c(=O)n2cnnc12
InChIInChI=1S/C12H13F3N6O/c1-2-3-4-5-20-8-7(17-10(18-8)12(13,14)15)9(22)21-6-16-19-11(20)21/h6H,2-5H2,1H3,(H,17,18)
InChIKeyVBLLWMZXAGVZLU-UHFFFAOYSA-N
XLogP1.98
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
CID 10542139
7-Methylwye
CID 126082
7-bromo-9-pentyl-3-(trifluoromethyl)-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25059140
7-bromo-9-pentyl-3-[1-(trifluoromethyl)cyclopropyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25059651
9-butyl-3-methyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25061709
9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25061711
7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25063050
3-Methyl-9-pentyl-7-(trifluoromethyl)-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 44188288
3-methyl-9-pentyl-7-[1-(trifluoromethyl)cyclopropyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 57600162
7-bromo-9-(5-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 57600163
7-bromo-3-methyl-9-(5,5,5-trifluoropentyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 57600175
7-bromo-3-methyl-9-(4,4,4-trifluorobutyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 57600261

Frequently Asked Questions

What is the IUPAC name of 9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 25061710) is 9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCCn1c2nc(C(F)(F)F)[nH]c2c(=O)n2cnnc12.
What is the InChIKey of 9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is VBLLWMZXAGVZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O/c1-2-3-4-5-20-8-7(17-10(18-8)12(13,14)15)9(22)21-6-16-19-11(20)21/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 314.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 25061710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).