7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H13N5O2 — CID 66281432

IUPAC7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ccc(Oc2cc3n[nH]c(=O)n3c(C)n2)c(N)c1
InChIInChI=1S/C13H13N5O2/c1-7-3-4-10(9(14)5-7)20-12-6-11-16-17-13(19)18(11)8(2)15-12/h3-6H,14H2,1-2H3,(H,17,19)
InChIKeyRZZSHIMGJNEAMY-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.41
Rot. Bonds2

About 7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281432) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281432
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ccc(Oc2cc3n[nH]c(=O)n3c(C)n2)c(N)c1
InChIInChI=1S/C13H13N5O2/c1-7-3-4-10(9(14)5-7)20-12-6-11-16-17-13(19)18(11)8(2)15-12/h3-6H,14H2,1-2H3,(H,17,19)
InChIKeyRZZSHIMGJNEAMY-UHFFFAOYSA-N
XLogP1.41
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.41
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 7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281432) is 7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ccc(Oc2cc3n[nH]c(=O)n3c(C)n2)c(N)c1.
What is the InChIKey of 7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is RZZSHIMGJNEAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-7-3-4-10(9(14)5-7)20-12-6-11-16-17-13(19)18(11)8(2)15-12/h3-6H,14H2,1-2H3,(H,17,19).
What are the key properties of 7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(2-amino-4-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 271.28 g/mol, XLogP of 1.41, 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)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).