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

C12H14BrFN6O — CID 66725782

IUPAC7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCc1nnc2n(CCCC(C)F)c3nc(Br)[nH]c3c(=O)n12
InChIInChI=1S/C12H14BrFN6O/c1-6(14)4-3-5-19-9-8(15-11(13)16-9)10(21)20-7(2)17-18-12(19)20/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyBUIRTXPIQDKSAM-UHFFFAOYSA-N
MW357.19 g/mol
LogP1.98
Rot. Bonds4

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

7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 66725782) has the molecular formula C12H14BrFN6O and a molecular weight of 357.19 g/mol. Its IUPAC name is 7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID66725782
Molecular FormulaC12H14BrFN6O
Molecular Weight357.19 g/mol
Exact Mass356.04
IUPAC Name7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCc1nnc2n(CCCC(C)F)c3nc(Br)[nH]c3c(=O)n12
InChIInChI=1S/C12H14BrFN6O/c1-6(14)4-3-5-19-9-8(15-11(13)16-9)10(21)20-7(2)17-18-12(19)20/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyBUIRTXPIQDKSAM-UHFFFAOYSA-N
XLogP1.98
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-Dipropyl-8-(1H-tetrazol-5-yl)-3,7-dihydro-purine-2,6-dione; Hydrate
CID 136034793
8-Bromo-1-methyl-3-pentyl-3,7-dihydro-1H-purine-2,6-dione
CID 59299572
2-cyclopentyl-4,6-dipropyl-1H-[1,2,4]triazolo[1,5-a]purin-9-one
CID 44214384
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
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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 66725782) is 7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one is Cc1nnc2n(CCCC(C)F)c3nc(Br)[nH]c3c(=O)n12.
What is the InChIKey of 7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is BUIRTXPIQDKSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN6O/c1-6(14)4-3-5-19-9-8(15-11(13)16-9)10(21)20-7(2)17-18-12(19)20/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 357.19 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 7-bromo-9-(4-fluoropentyl)-3-methyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 66725782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).