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

C14H20BrN7O — CID 25062249

IUPAC7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CN(C)C)nnc12
InChIInChI=1S/C14H20BrN7O/c1-4-5-6-7-21-11-10(16-13(15)17-11)12(23)22-9(8-20(2)3)18-19-14(21)22/h4-8H2,1-3H3,(H,16,17)
InChIKeyYJPRMYALVGEOEG-UHFFFAOYSA-N
MW382.27 g/mol
LogP1.78
Rot. Bonds6

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

7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 25062249) has the molecular formula C14H20BrN7O and a molecular weight of 382.27 g/mol. Its IUPAC name is 7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID25062249
Molecular FormulaC14H20BrN7O
Molecular Weight382.27 g/mol
Exact Mass381.09
IUPAC Name7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CN(C)C)nnc12
InChIInChI=1S/C14H20BrN7O/c1-4-5-6-7-21-11-10(16-13(15)17-11)12(23)22-9(8-20(2)3)18-19-14(21)22/h4-8H2,1-3H3,(H,16,17)
InChIKeyYJPRMYALVGEOEG-UHFFFAOYSA-N
XLogP1.78
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 25062249) is 7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CN(C)C)nnc12.
What is the InChIKey of 7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is YJPRMYALVGEOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN7O/c1-4-5-6-7-21-11-10(16-13(15)17-11)12(23)22-9(8-20(2)3)18-19-14(21)22/h4-8H2,1-3H3,(H,16,17).
What are the key properties of 7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 382.27 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 25062249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).