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

C13H13N5O2 — CID 114455346

IUPAC2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(COc3ccccc3N)nc2n1
InChIInChI=1S/C13H13N5O2/c1-8-6-12(19)18-13(15-8)16-11(17-18)7-20-10-5-3-2-4-9(10)14/h2-6H,7,14H2,1H3,(H,15,16,17)
InChIKeyZNTRKQPUBLVNDL-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.89
Rot. Bonds3

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

2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 114455346) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID114455346
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(COc3ccccc3N)nc2n1
InChIInChI=1S/C13H13N5O2/c1-8-6-12(19)18-13(15-8)16-11(17-18)7-20-10-5-3-2-4-9(10)14/h2-6H,7,14H2,1H3,(H,15,16,17)
InChIKeyZNTRKQPUBLVNDL-UHFFFAOYSA-N
XLogP0.89
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 114455346) is 2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(COc3ccccc3N)nc2n1.
What is the InChIKey of 2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZNTRKQPUBLVNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-8-6-12(19)18-13(15-8)16-11(17-18)7-20-10-5-3-2-4-9(10)14/h2-6H,7,14H2,1H3,(H,15,16,17).
What are the key properties of 2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 271.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenoxy)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 114455346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).