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

C18H16BrF3N6O — CID 25062788

IUPAC7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(-c3ccc(C(F)(F)F)cc3)nnc12
InChIInChI=1S/C18H16BrF3N6O/c1-2-3-4-9-27-14-12(23-16(19)24-14)15(29)28-13(25-26-17(27)28)10-5-7-11(8-6-10)18(20,21)22/h5-8H,2-4,9H2,1H3,(H,23,24)
InChIKeyYRXNPEBPQIEVPT-UHFFFAOYSA-N
MW469.27 g/mol
LogP4.41
Rot. Bonds5

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

7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 25062788) has the molecular formula C18H16BrF3N6O and a molecular weight of 469.27 g/mol. Its IUPAC name is 7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID25062788
Molecular FormulaC18H16BrF3N6O
Molecular Weight469.27 g/mol
Exact Mass468.05
IUPAC Name7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(-c3ccc(C(F)(F)F)cc3)nnc12
InChIInChI=1S/C18H16BrF3N6O/c1-2-3-4-9-27-14-12(23-16(19)24-14)15(29)28-13(25-26-17(27)28)10-5-7-11(8-6-10)18(20,21)22/h5-8H,2-4,9H2,1H3,(H,23,24)
InChIKeyYRXNPEBPQIEVPT-UHFFFAOYSA-N
XLogP4.41
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.27
LogP ≤ 54.41
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-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 25062788) is 7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(-c3ccc(C(F)(F)F)cc3)nnc12.
What is the InChIKey of 7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is YRXNPEBPQIEVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N6O/c1-2-3-4-9-27-14-12(23-16(19)24-14)15(29)28-13(25-26-17(27)28)10-5-7-11(8-6-10)18(20,21)22/h5-8H,2-4,9H2,1H3,(H,23,24).
What are the key properties of 7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
7-bromo-9-pentyl-3-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 469.27 g/mol, XLogP of 4.41, 5 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-[4-(trifluoromethyl)phenyl]-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 25062788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).