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

C12H10FN5O2 — CID 66282011

IUPAC7-(4-amino-2-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(Oc2ccc(N)cc2F)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H10FN5O2/c1-6-15-11(5-10-16-17-12(19)18(6)10)20-9-3-2-7(14)4-8(9)13/h2-5H,14H2,1H3,(H,17,19)
InChIKeyQNNXPXLXRIXIIX-UHFFFAOYSA-N
MW275.24 g/mol
LogP1.24
Rot. Bonds2

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

7-(4-amino-2-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282011) has the molecular formula C12H10FN5O2 and a molecular weight of 275.24 g/mol. Its IUPAC name is 7-(4-amino-2-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-amino-2-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282011
Molecular FormulaC12H10FN5O2
Molecular Weight275.24 g/mol
Exact Mass275.08
IUPAC Name7-(4-amino-2-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(Oc2ccc(N)cc2F)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H10FN5O2/c1-6-15-11(5-10-16-17-12(19)18(6)10)20-9-3-2-7(14)4-8(9)13/h2-5H,14H2,1H3,(H,17,19)
InChIKeyQNNXPXLXRIXIIX-UHFFFAOYSA-N
XLogP1.24
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 51.24
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-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4-amino-2-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282011) is 7-(4-amino-2-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4-amino-2-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4-amino-2-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(Oc2ccc(N)cc2F)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-(4-amino-2-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is QNNXPXLXRIXIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O2/c1-6-15-11(5-10-16-17-12(19)18(6)10)20-9-3-2-7(14)4-8(9)13/h2-5H,14H2,1H3,(H,17,19).
What are the key properties of 7-(4-amino-2-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4-amino-2-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 275.24 g/mol, XLogP of 1.24, 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-fluorophenoxy)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).