5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C6H6N4O — CID 135411988

IUPAC5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nncn12
InChIInChI=1S/C6H6N4O/c1-4-2-5(11)8-6-9-7-3-10(4)6/h2-3H,1H3,(H,8,9,11)
InChIKeyKNDVOXYNXZHWSJ-UHFFFAOYSA-N
MW150.14 g/mol
LogP-0.27
Rot. Bonds

About 5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135411988) has the molecular formula C6H6N4O and a molecular weight of 150.14 g/mol. Its IUPAC name is 5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135411988
Molecular FormulaC6H6N4O
Molecular Weight150.14 g/mol
Exact Mass150.05
IUPAC Name5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nncn12
InChIInChI=1S/C6H6N4O/c1-4-2-5(11)8-6-9-7-3-10(4)6/h2-3H,1H3,(H,8,9,11)
InChIKeyKNDVOXYNXZHWSJ-UHFFFAOYSA-N
XLogP-0.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135411988) is 5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1cc(=O)[nH]c2nncn12.
What is the InChIKey of 5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is KNDVOXYNXZHWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O/c1-4-2-5(11)8-6-9-7-3-10(4)6/h2-3H,1H3,(H,8,9,11).
What are the key properties of 5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 150.14 g/mol, XLogP of -0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135411988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).