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

C11H10BrF3N6O — CID 135955174

IUPAC2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCc1nc2c3[nH]c(Br)nc3n(CCCC(F)(F)F)c(=O)n2n1
InChIInChI=1S/C11H10BrF3N6O/c1-5-16-8-6-7(18-9(12)17-6)20(10(22)21(8)19-5)4-2-3-11(13,14)15/h2-4H2,1H3,(H,17,18)
InChIKeyBKHXBONVWKGTON-UHFFFAOYSA-N
MW379.14 g/mol
LogP2.18
Rot. Bonds3

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

2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one (PubChem CID 135955174) has the molecular formula C11H10BrF3N6O and a molecular weight of 379.14 g/mol. Its IUPAC name is 2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one.

Molecular Properties

Compound Name2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
PubChem CID135955174
Molecular FormulaC11H10BrF3N6O
Molecular Weight379.14 g/mol
Exact Mass378.01
IUPAC Name2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCc1nc2c3[nH]c(Br)nc3n(CCCC(F)(F)F)c(=O)n2n1
InChIInChI=1S/C11H10BrF3N6O/c1-5-16-8-6-7(18-9(12)17-6)20(10(22)21(8)19-5)4-2-3-11(13,14)15/h2-4H2,1H3,(H,17,18)
InChIKeyBKHXBONVWKGTON-UHFFFAOYSA-N
XLogP2.18
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.14
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The IUPAC name of 2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one (CID 135955174) is 2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one.
What is the SMILES notation for 2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The canonical SMILES for 2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one is Cc1nc2c3[nH]c(Br)nc3n(CCCC(F)(F)F)c(=O)n2n1.
What is the InChIKey of 2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The InChIKey is BKHXBONVWKGTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N6O/c1-5-16-8-6-7(18-9(12)17-6)20(10(22)21(8)19-5)4-2-3-11(13,14)15/h2-4H2,1H3,(H,17,18).
What are the key properties of 2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one has a molecular weight of 379.14 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one is sourced from PubChem (CID 135955174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).