5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H19FN4O2 — CID 70890361

IUPAC5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2cccc(F)c2CC2CC2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C22H19FN4O2/c23-18-7-4-8-19(17(18)11-14-9-10-14)29-13-16-12-20(28)27-22(24-16)25-21(26-27)15-5-2-1-3-6-15/h1-8,12,14H,9-11,13H2,(H,24,25,26)
InChIKeyGXWQSWFITWZUKZ-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.76
Rot. Bonds6

About 5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 70890361) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID70890361
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2cccc(F)c2CC2CC2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C22H19FN4O2/c23-18-7-4-8-19(17(18)11-14-9-10-14)29-13-16-12-20(28)27-22(24-16)25-21(26-27)15-5-2-1-3-6-15/h1-8,12,14H,9-11,13H2,(H,24,25,26)
InChIKeyGXWQSWFITWZUKZ-UHFFFAOYSA-N
XLogP3.76
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 70890361) is 5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(COc2cccc(F)c2CC2CC2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GXWQSWFITWZUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-18-7-4-8-19(17(18)11-14-9-10-14)29-13-16-12-20(28)27-22(24-16)25-21(26-27)15-5-2-1-3-6-15/h1-8,12,14H,9-11,13H2,(H,24,25,26).
What are the key properties of 5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 390.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(cyclopropylmethyl)-3-fluorophenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70890361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).