6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H9ClN4O2 — CID 53389903

IUPAC6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc[nH]n2c(=O)c1Oc1cccc(Cl)c1
InChIInChI=1S/C12H9ClN4O2/c1-7-10(19-9-4-2-3-8(13)5-9)11(18)17-12(16-7)14-6-15-17/h2-6H,1H3,(H,14,15,16)
InChIKeyMYLKWPCNOLLYCH-UHFFFAOYSA-N
MW276.68 g/mol
LogP2.17
Rot. Bonds2

About 6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53389903) has the molecular formula C12H9ClN4O2 and a molecular weight of 276.68 g/mol. Its IUPAC name is 6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53389903
Molecular FormulaC12H9ClN4O2
Molecular Weight276.68 g/mol
Exact Mass276.04
IUPAC Name6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc[nH]n2c(=O)c1Oc1cccc(Cl)c1
InChIInChI=1S/C12H9ClN4O2/c1-7-10(19-9-4-2-3-8(13)5-9)11(18)17-12(16-7)14-6-15-17/h2-6H,1H3,(H,14,15,16)
InChIKeyMYLKWPCNOLLYCH-UHFFFAOYSA-N
XLogP2.17
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53389903) is 6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc[nH]n2c(=O)c1Oc1cccc(Cl)c1.
What is the InChIKey of 6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MYLKWPCNOLLYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2/c1-7-10(19-9-4-2-3-8(13)5-9)11(18)17-12(16-7)14-6-15-17/h2-6H,1H3,(H,14,15,16).
What are the key properties of 6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 276.68 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenoxy)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53389903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).