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

C13H12FN5O2 — CID 114417578

IUPAC7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(Oc2cc3n[nH]c(=O)n3c(C)n2)c(F)cc1N
InChIInChI=1S/C13H12FN5O2/c1-6-3-10(8(14)4-9(6)15)21-12-5-11-17-18-13(20)19(11)7(2)16-12/h3-5H,15H2,1-2H3,(H,18,20)
InChIKeyPWYICAGYQZTKEV-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.55
Rot. Bonds2

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

7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 114417578) has the molecular formula C13H12FN5O2 and a molecular weight of 289.27 g/mol. Its IUPAC name is 7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID114417578
Molecular FormulaC13H12FN5O2
Molecular Weight289.27 g/mol
Exact Mass289.10
IUPAC Name7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(Oc2cc3n[nH]c(=O)n3c(C)n2)c(F)cc1N
InChIInChI=1S/C13H12FN5O2/c1-6-3-10(8(14)4-9(6)15)21-12-5-11-17-18-13(20)19(11)7(2)16-12/h3-5H,15H2,1-2H3,(H,18,20)
InChIKeyPWYICAGYQZTKEV-UHFFFAOYSA-N
XLogP1.55
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.55
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-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 114417578) is 7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(Oc2cc3n[nH]c(=O)n3c(C)n2)c(F)cc1N.
What is the InChIKey of 7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is PWYICAGYQZTKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O2/c1-6-3-10(8(14)4-9(6)15)21-12-5-11-17-18-13(20)19(11)7(2)16-12/h3-5H,15H2,1-2H3,(H,18,20).
What are the key properties of 7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 289.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-2-fluoro-5-methylphenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 114417578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).