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

C7H7BrN4O2 — CID 5215066

IUPAC6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CO)[nH]n2c(=O)c1Br
InChIInChI=1S/C7H7BrN4O2/c1-3-5(8)6(14)12-7(9-3)10-4(2-13)11-12/h13H,2H2,1H3,(H,9,10,11)
InChIKeyQEFHQKVXWMWPJV-UHFFFAOYSA-N
MW259.06 g/mol
LogP-0.02
Rot. Bonds1

About 6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 5215066) has the molecular formula C7H7BrN4O2 and a molecular weight of 259.06 g/mol. Its IUPAC name is 6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID5215066
Molecular FormulaC7H7BrN4O2
Molecular Weight259.06 g/mol
Exact Mass257.98
IUPAC Name6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CO)[nH]n2c(=O)c1Br
InChIInChI=1S/C7H7BrN4O2/c1-3-5(8)6(14)12-7(9-3)10-4(2-13)11-12/h13H,2H2,1H3,(H,9,10,11)
InChIKeyQEFHQKVXWMWPJV-UHFFFAOYSA-N
XLogP-0.02
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 5215066) is 6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(CO)[nH]n2c(=O)c1Br.
What is the InChIKey of 6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QEFHQKVXWMWPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4O2/c1-3-5(8)6(14)12-7(9-3)10-4(2-13)11-12/h13H,2H2,1H3,(H,9,10,11).
What are the key properties of 6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 259.06 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(hydroxymethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 5215066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).