2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one

C11H12BrFN6O — CID 135955171

IUPAC2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCc1nc2c3[nH]c(Br)nc3n(CCCCF)c(=O)n2n1
InChIInChI=1S/C11H12BrFN6O/c1-6-14-9-7-8(16-10(12)15-7)18(5-3-2-4-13)11(20)19(9)17-6/h2-5H2,1H3,(H,15,16)
InChIKeyBZOPKAPGLJMKNN-UHFFFAOYSA-N
MW343.16 g/mol
LogP1.59
Rot. Bonds4

About 2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one

2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one (PubChem CID 135955171) has the molecular formula C11H12BrFN6O and a molecular weight of 343.16 g/mol. Its IUPAC name is 2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one.

Molecular Properties

Compound Name2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
PubChem CID135955171
Molecular FormulaC11H12BrFN6O
Molecular Weight343.16 g/mol
Exact Mass342.02
IUPAC Name2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCc1nc2c3[nH]c(Br)nc3n(CCCCF)c(=O)n2n1
InChIInChI=1S/C11H12BrFN6O/c1-6-14-9-7-8(16-10(12)15-7)18(5-3-2-4-13)11(20)19(9)17-6/h2-5H2,1H3,(H,15,16)
InChIKeyBZOPKAPGLJMKNN-UHFFFAOYSA-N
XLogP1.59
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 51.59
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 2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The IUPAC name of 2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one (CID 135955171) is 2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one.
What is the SMILES notation for 2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The canonical SMILES for 2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one is Cc1nc2c3[nH]c(Br)nc3n(CCCCF)c(=O)n2n1.
What is the InChIKey of 2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The InChIKey is BZOPKAPGLJMKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN6O/c1-6-14-9-7-8(16-10(12)15-7)18(5-3-2-4-13)11(20)19(9)17-6/h2-5H2,1H3,(H,15,16).
What are the key properties of 2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one has a molecular weight of 343.16 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one is sourced from PubChem (CID 135955171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).