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

C12H12BrF3N6O — CID 135955147

IUPAC8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCCCn1c(=O)n2c(C(F)(F)F)nnc2c2[nH]c(Br)nc21
InChIInChI=1S/C12H12BrF3N6O/c1-2-3-4-5-21-7-6(17-10(13)18-7)8-19-20-9(12(14,15)16)22(8)11(21)23/h2-5H2,1H3,(H,17,18)
InChIKeyUMBYUROQWQADJC-UHFFFAOYSA-N
MW393.17 g/mol
LogP2.74
Rot. Bonds4

About 8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one

8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 135955147) has the molecular formula C12H12BrF3N6O and a molecular weight of 393.17 g/mol. Its IUPAC name is 8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID135955147
Molecular FormulaC12H12BrF3N6O
Molecular Weight393.17 g/mol
Exact Mass392.02
IUPAC Name8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCCCn1c(=O)n2c(C(F)(F)F)nnc2c2[nH]c(Br)nc21
InChIInChI=1S/C12H12BrF3N6O/c1-2-3-4-5-21-7-6(17-10(13)18-7)8-19-20-9(12(14,15)16)22(8)11(21)23/h2-5H2,1H3,(H,17,18)
InChIKeyUMBYUROQWQADJC-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 8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one (CID 135955147) is 8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one is CCCCCn1c(=O)n2c(C(F)(F)F)nnc2c2[nH]c(Br)nc21.
What is the InChIKey of 8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is UMBYUROQWQADJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N6O/c1-2-3-4-5-21-7-6(17-10(13)18-7)8-19-20-9(12(14,15)16)22(8)11(21)23/h2-5H2,1H3,(H,17,18).
What are the key properties of 8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]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 8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 135955147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).