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

C18H18BrFN6O — CID 25059146

IUPAC7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(Cc3cccc(F)c3)nnc12
InChIInChI=1S/C18H18BrFN6O/c1-2-3-4-8-25-15-14(21-17(19)22-15)16(27)26-13(23-24-18(25)26)10-11-6-5-7-12(20)9-11/h5-7,9H,2-4,8,10H2,1H3,(H,21,22)
InChIKeyHDCIOVUANZXOFS-UHFFFAOYSA-N
MW433.29 g/mol
LogP3.45
Rot. Bonds6

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

7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 25059146) has the molecular formula C18H18BrFN6O and a molecular weight of 433.29 g/mol. Its IUPAC name is 7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID25059146
Molecular FormulaC18H18BrFN6O
Molecular Weight433.29 g/mol
Exact Mass432.07
IUPAC Name7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(Cc3cccc(F)c3)nnc12
InChIInChI=1S/C18H18BrFN6O/c1-2-3-4-8-25-15-14(21-17(19)22-15)16(27)26-13(23-24-18(25)26)10-11-6-5-7-12(20)9-11/h5-7,9H,2-4,8,10H2,1H3,(H,21,22)
InChIKeyHDCIOVUANZXOFS-UHFFFAOYSA-N
XLogP3.45
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 25059146) is 7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(Cc3cccc(F)c3)nnc12.
What is the InChIKey of 7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is HDCIOVUANZXOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN6O/c1-2-3-4-8-25-15-14(21-17(19)22-15)16(27)26-13(23-24-18(25)26)10-11-6-5-7-12(20)9-11/h5-7,9H,2-4,8,10H2,1H3,(H,21,22).
What are the key properties of 7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 433.29 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(3-fluorophenyl)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 25059146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).