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

C12H15BrN6O — CID 135955139

IUPAC2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCCCCCn1c(=O)n2nc(C)nc2c2[nH]c(Br)nc21
InChIInChI=1S/C12H15BrN6O/c1-3-4-5-6-18-9-8(15-11(13)16-9)10-14-7(2)17-19(10)12(18)20/h3-6H2,1-2H3,(H,15,16)
InChIKeyRGCTVGKZDPGHFA-UHFFFAOYSA-N
MW339.20 g/mol
LogP2.03
Rot. Bonds4

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

2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one (PubChem CID 135955139) has the molecular formula C12H15BrN6O and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one.

Molecular Properties

Compound Name2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
PubChem CID135955139
Molecular FormulaC12H15BrN6O
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCCCCCn1c(=O)n2nc(C)nc2c2[nH]c(Br)nc21
InChIInChI=1S/C12H15BrN6O/c1-3-4-5-6-18-9-8(15-11(13)16-9)10-14-7(2)17-19(10)12(18)20/h3-6H2,1-2H3,(H,15,16)
InChIKeyRGCTVGKZDPGHFA-UHFFFAOYSA-N
XLogP2.03
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-bromo-8-methyl-4-pentyl-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

Related Compounds

2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135984695
2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 163425620
6-heptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 70530368
N'-(8-bromo-2-oxo-3-pentyl-7H-purin-6-yl)methanimidamide
CID 143600172
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
7-bromo-3-[(dimethylamino)methyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one
CID 25062249
2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide
CID 89048476
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
8-bromo-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 13224548
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
6-ethyl-2-methyl-4H-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-dione
CID 137219452

Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The IUPAC name of 2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one (CID 135955139) is 2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one.
What is the SMILES notation for 2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The canonical SMILES for 2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one is CCCCCn1c(=O)n2nc(C)nc2c2[nH]c(Br)nc21.
What is the InChIKey of 2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The InChIKey is RGCTVGKZDPGHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O/c1-3-4-5-6-18-9-8(15-11(13)16-9)10-14-7(2)17-19(10)12(18)20/h3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
2-bromo-8-methyl-4-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one has a molecular weight of 339.20 g/mol, XLogP of 2.03, 4 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-pentyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one is sourced from PubChem (CID 135955139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).