2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one

C10H10BrFN6O — CID 135955169

IUPAC2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCc1nc2c3[nH]c(Br)nc3n(CCCF)c(=O)n2n1
InChIInChI=1S/C10H10BrFN6O/c1-5-13-8-6-7(15-9(11)14-6)17(4-2-3-12)10(19)18(8)16-5/h2-4H2,1H3,(H,14,15)
InChIKeySUIJKRJEBHCUAV-UHFFFAOYSA-N
MW329.13 g/mol
LogP1.20
Rot. Bonds3

About 2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one

2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one (PubChem CID 135955169) has the molecular formula C10H10BrFN6O and a molecular weight of 329.13 g/mol. Its IUPAC name is 2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one.

Molecular Properties

Compound Name2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
PubChem CID135955169
Molecular FormulaC10H10BrFN6O
Molecular Weight329.13 g/mol
Exact Mass328.01
IUPAC Name2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCc1nc2c3[nH]c(Br)nc3n(CCCF)c(=O)n2n1
InChIInChI=1S/C10H10BrFN6O/c1-5-13-8-6-7(15-9(11)14-6)17(4-2-3-12)10(19)18(8)16-5/h2-4H2,1H3,(H,14,15)
InChIKeySUIJKRJEBHCUAV-UHFFFAOYSA-N
XLogP1.20
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The IUPAC name of 2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one (CID 135955169) is 2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one.
What is the SMILES notation for 2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The canonical SMILES for 2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one is Cc1nc2c3[nH]c(Br)nc3n(CCCF)c(=O)n2n1.
What is the InChIKey of 2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The InChIKey is SUIJKRJEBHCUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN6O/c1-5-13-8-6-7(15-9(11)14-6)17(4-2-3-12)10(19)18(8)16-5/h2-4H2,1H3,(H,14,15).
What are the key properties of 2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one has a molecular weight of 329.13 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one is sourced from PubChem (CID 135955169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).