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

C12H10FN5O2 — CID 66283515

IUPAC7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNCc1c(F)cccc1Oc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C12H10FN5O2/c13-8-2-1-3-9(7(8)5-14)20-11-4-10-16-17-12(19)18(10)6-15-11/h1-4,6H,5,14H2,(H,17,19)
InChIKeyJJAFKDCXUSAFFN-UHFFFAOYSA-N
MW275.24 g/mol
LogP0.81
Rot. Bonds3

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

7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283515) has the molecular formula C12H10FN5O2 and a molecular weight of 275.24 g/mol. Its IUPAC name is 7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283515
Molecular FormulaC12H10FN5O2
Molecular Weight275.24 g/mol
Exact Mass275.08
IUPAC Name7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNCc1c(F)cccc1Oc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C12H10FN5O2/c13-8-2-1-3-9(7(8)5-14)20-11-4-10-16-17-12(19)18(10)6-15-11/h1-4,6H,5,14H2,(H,17,19)
InChIKeyJJAFKDCXUSAFFN-UHFFFAOYSA-N
XLogP0.81
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283515) is 7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is NCc1c(F)cccc1Oc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is JJAFKDCXUSAFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O2/c13-8-2-1-3-9(7(8)5-14)20-11-4-10-16-17-12(19)18(10)6-15-11/h1-4,6H,5,14H2,(H,17,19).
What are the key properties of 7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 275.24 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(aminomethyl)-3-fluorophenoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).