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

C12H12BrF3N6O — CID 25059140

IUPAC7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(C(F)(F)F)nnc12
InChIInChI=1S/C12H12BrF3N6O/c1-2-3-4-5-21-7-6(17-10(13)18-7)8(23)22-9(12(14,15)16)19-20-11(21)22/h2-5H2,1H3,(H,17,18)
InChIKeyIEIARGRIKNGZLW-UHFFFAOYSA-N
MW393.17 g/mol
LogP2.74
Rot. Bonds4

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

7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 25059140) has the molecular formula C12H12BrF3N6O and a molecular weight of 393.17 g/mol. Its IUPAC name is 7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID25059140
Molecular FormulaC12H12BrF3N6O
Molecular Weight393.17 g/mol
Exact Mass392.02
IUPAC Name7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(C(F)(F)F)nnc12
InChIInChI=1S/C12H12BrF3N6O/c1-2-3-4-5-21-7-6(17-10(13)18-7)8(23)22-9(12(14,15)16)19-20-11(21)22/h2-5H2,1H3,(H,17,18)
InChIKeyIEIARGRIKNGZLW-UHFFFAOYSA-N
XLogP2.74
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.17
LogP ≤ 52.74
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-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 25059140) is 7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(C(F)(F)F)nnc12.
What is the InChIKey of 7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is IEIARGRIKNGZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N6O/c1-2-3-4-5-21-7-6(17-10(13)18-7)8(23)22-9(12(14,15)16)19-20-11(21)22/h2-5H2,1H3,(H,17,18).
What are the key properties of 7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 393.17 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-pentyl-3-(trifluoromethyl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 25059140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).