7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H11N5O2 — CID 66281942

IUPAC7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ccc(Oc2cc3n[nH]c(=O)n3cn2)c(N)c1
InChIInChI=1S/C12H11N5O2/c1-7-2-3-9(8(13)4-7)19-11-5-10-15-16-12(18)17(10)6-14-11/h2-6H,13H2,1H3,(H,16,18)
InChIKeyMVHKGUORGAFXOC-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.10
Rot. Bonds2

About 7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281942) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281942
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ccc(Oc2cc3n[nH]c(=O)n3cn2)c(N)c1
InChIInChI=1S/C12H11N5O2/c1-7-2-3-9(8(13)4-7)19-11-5-10-15-16-12(18)17(10)6-14-11/h2-6H,13H2,1H3,(H,16,18)
InChIKeyMVHKGUORGAFXOC-UHFFFAOYSA-N
XLogP1.10
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281942) is 7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ccc(Oc2cc3n[nH]c(=O)n3cn2)c(N)c1.
What is the InChIKey of 7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is MVHKGUORGAFXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-7-2-3-9(8(13)4-7)19-11-5-10-15-16-12(18)17(10)6-14-11/h2-6H,13H2,1H3,(H,16,18).
What are the key properties of 7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 257.25 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).