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

C12H14BrFN6O — CID 135955170

IUPAC2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCc1nc2c3[nH]c(Br)nc3n(CCCCCF)c(=O)n2n1
InChIInChI=1S/C12H14BrFN6O/c1-7-15-10-8-9(17-11(13)16-8)19(6-4-2-3-5-14)12(21)20(10)18-7/h2-6H2,1H3,(H,16,17)
InChIKeySIPNKPKYXQASMS-UHFFFAOYSA-N
MW357.19 g/mol
LogP1.98
Rot. Bonds5

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

2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one (PubChem CID 135955170) has the molecular formula C12H14BrFN6O and a molecular weight of 357.19 g/mol. Its IUPAC name is 2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one.

Molecular Properties

Compound Name2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
PubChem CID135955170
Molecular FormulaC12H14BrFN6O
Molecular Weight357.19 g/mol
Exact Mass356.04
IUPAC Name2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCc1nc2c3[nH]c(Br)nc3n(CCCCCF)c(=O)n2n1
InChIInChI=1S/C12H14BrFN6O/c1-7-15-10-8-9(17-11(13)16-8)19(6-4-2-3-5-14)12(21)20(10)18-7/h2-6H2,1H3,(H,16,17)
InChIKeySIPNKPKYXQASMS-UHFFFAOYSA-N
XLogP1.98
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
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

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-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The IUPAC name of 2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one (CID 135955170) is 2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one.
What is the SMILES notation for 2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The canonical SMILES for 2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one is Cc1nc2c3[nH]c(Br)nc3n(CCCCCF)c(=O)n2n1.
What is the InChIKey of 2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The InChIKey is SIPNKPKYXQASMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN6O/c1-7-15-10-8-9(17-11(13)16-8)19(6-4-2-3-5-14)12(21)20(10)18-7/h2-6H2,1H3,(H,16,17).
What are the key properties of 2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one has a molecular weight of 357.19 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one is sourced from PubChem (CID 135955170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).