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

C11H8FN5O2 — CID 66282139

IUPAC7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1ccc(Oc2cc3n[nH]c(=O)n3cn2)cc1F
InChIInChI=1S/C11H8FN5O2/c12-7-3-6(1-2-8(7)13)19-10-4-9-15-16-11(18)17(9)5-14-10/h1-5H,13H2,(H,16,18)
InChIKeyBMQAQVOYAHRKBT-UHFFFAOYSA-N
MW261.22 g/mol
LogP0.93
Rot. Bonds2

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

7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282139) has the molecular formula C11H8FN5O2 and a molecular weight of 261.22 g/mol. Its IUPAC name is 7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282139
Molecular FormulaC11H8FN5O2
Molecular Weight261.22 g/mol
Exact Mass261.07
IUPAC Name7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1ccc(Oc2cc3n[nH]c(=O)n3cn2)cc1F
InChIInChI=1S/C11H8FN5O2/c12-7-3-6(1-2-8(7)13)19-10-4-9-15-16-11(18)17(9)5-14-10/h1-5H,13H2,(H,16,18)
InChIKeyBMQAQVOYAHRKBT-UHFFFAOYSA-N
XLogP0.93
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 50.93
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-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282139) is 7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1ccc(Oc2cc3n[nH]c(=O)n3cn2)cc1F.
What is the InChIKey of 7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is BMQAQVOYAHRKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN5O2/c12-7-3-6(1-2-8(7)13)19-10-4-9-15-16-11(18)17(9)5-14-10/h1-5H,13H2,(H,16,18).
What are the key properties of 7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 261.22 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-3-fluorophenoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).