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

C14H14BrN7OS — CID 25062250

IUPAC7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(-c3nccs3)nnc12
InChIInChI=1S/C14H14BrN7OS/c1-2-3-4-6-21-9-8(17-13(15)18-9)12(23)22-10(19-20-14(21)22)11-16-5-7-24-11/h5,7H,2-4,6H2,1H3,(H,17,18)
InChIKeyXCPXIKQOKIRABB-UHFFFAOYSA-N
MW408.29 g/mol
LogP2.84
Rot. Bonds5

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

7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (PubChem CID 25062250) has the molecular formula C14H14BrN7OS and a molecular weight of 408.29 g/mol. Its IUPAC name is 7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.

Molecular Properties

Compound Name7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
PubChem CID25062250
Molecular FormulaC14H14BrN7OS
Molecular Weight408.29 g/mol
Exact Mass407.02
IUPAC Name7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one
SMILESCCCCCn1c2nc(Br)[nH]c2c(=O)n2c(-c3nccs3)nnc12
InChIInChI=1S/C14H14BrN7OS/c1-2-3-4-6-21-9-8(17-13(15)18-9)12(23)22-10(19-20-14(21)22)11-16-5-7-24-11/h5,7H,2-4,6H2,1H3,(H,17,18)
InChIKeyXCPXIKQOKIRABB-UHFFFAOYSA-N
XLogP2.84
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The IUPAC name of 7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one (CID 25062250) is 7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one.
What is the SMILES notation for 7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The canonical SMILES for 7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(-c3nccs3)nnc12.
What is the InChIKey of 7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
The InChIKey is XCPXIKQOKIRABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN7OS/c1-2-3-4-6-21-9-8(17-13(15)18-9)12(23)22-10(19-20-14(21)22)11-16-5-7-24-11/h5,7H,2-4,6H2,1H3,(H,17,18).
What are the key properties of 7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one?
7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one has a molecular weight of 408.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-pentyl-3-(1,3-thiazol-2-yl)-6H-[1,2,4]triazolo[4,3-a]purin-5-one is sourced from PubChem (CID 25062250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).