2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C6H5BrN4O — CID 177221651

IUPAC2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c2nc(Br)nn12
InChIInChI=1S/C6H5BrN4O/c1-3-2-4(12)8-6-9-5(7)10-11(3)6/h2H,1H3,(H,8,9,10,12)
InChIKeyQCGAIEGBZDCHGW-UHFFFAOYSA-N
MW229.04 g/mol
LogP0.49
Rot. Bonds

About 2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 177221651) has the molecular formula C6H5BrN4O and a molecular weight of 229.04 g/mol. Its IUPAC name is 2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID177221651
Molecular FormulaC6H5BrN4O
Molecular Weight229.04 g/mol
Exact Mass227.96
IUPAC Name2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c2nc(Br)nn12
InChIInChI=1S/C6H5BrN4O/c1-3-2-4(12)8-6-9-5(7)10-11(3)6/h2H,1H3,(H,8,9,10,12)
InChIKeyQCGAIEGBZDCHGW-UHFFFAOYSA-N
XLogP0.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.04
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 177221651) is 2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is Cc1cc(=O)[nH]c2nc(Br)nn12.
What is the InChIKey of 2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is QCGAIEGBZDCHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4O/c1-3-2-4(12)8-6-9-5(7)10-11(3)6/h2H,1H3,(H,8,9,10,12).
What are the key properties of 2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 229.04 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 177221651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).