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

C14H16BrF3N6O — CID 25063050

IUPAC7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCC(F)(F)F)nnc12
InChIInChI=1S/C14H16BrF3N6O/c1-2-3-4-7-23-10-9(19-12(15)20-10)11(25)24-8(21-22-13(23)24)5-6-14(16,17)18/h2-7H2,1H3,(H,19,20)
InChIKeyULJPQZFYVUJYNA-UHFFFAOYSA-N
MW421.22 g/mol
LogP3.21
Rot. Bonds6

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

7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 25063050) has the molecular formula C14H16BrF3N6O and a molecular weight of 421.22 g/mol. Its IUPAC name is 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID25063050
Molecular FormulaC14H16BrF3N6O
Molecular Weight421.22 g/mol
Exact Mass420.05
IUPAC Name7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCC(F)(F)F)nnc12
InChIInChI=1S/C14H16BrF3N6O/c1-2-3-4-7-23-10-9(19-12(15)20-10)11(25)24-8(21-22-13(23)24)5-6-14(16,17)18/h2-7H2,1H3,(H,19,20)
InChIKeyULJPQZFYVUJYNA-UHFFFAOYSA-N
XLogP3.21
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 53.21
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

1,3-Dipropyl-8-(1H-tetrazol-5-yl)-3,7-dihydro-purine-2,6-dione; Hydrate
CID 136034793
2-cyclopentyl-4,6-dipropyl-1H-[1,2,4]triazolo[1,5-a]purin-9-one
CID 44214384
8-(difluoromethyl)-1-methyl-3-pentyl-7H-purine-2,6-dione
CID 11680805
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-pentyl-7-(trifluoromethyl)-6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25061710
9-butyl-7-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25061711
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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 25063050) is 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCC(F)(F)F)nnc12.
What is the InChIKey of 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is ULJPQZFYVUJYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N6O/c1-2-3-4-7-23-10-9(19-12(15)20-10)11(25)24-8(21-22-13(23)24)5-6-14(16,17)18/h2-7H2,1H3,(H,19,20).
What are the key properties of 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 421.22 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 25063050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).