2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone

C17H21FN4O3 — CID 71928752

IUPAC2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone
SMILESCC(C)c1n[nH]c(C2CN(C(=O)COc3ccc(F)cc3)CCO2)n1
InChIInChI=1S/C17H21FN4O3/c1-11(2)16-19-17(21-20-16)14-9-22(7-8-24-14)15(23)10-25-13-5-3-12(18)4-6-13/h3-6,11,14H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyCHMWAUYPVJPGHE-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.05
Rot. Bonds5

About 2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone

2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone (PubChem CID 71928752) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone
PubChem CID71928752
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone
SMILESCC(C)c1n[nH]c(C2CN(C(=O)COc3ccc(F)cc3)CCO2)n1
InChIInChI=1S/C17H21FN4O3/c1-11(2)16-19-17(21-20-16)14-9-22(7-8-24-14)15(23)10-25-13-5-3-12(18)4-6-13/h3-6,11,14H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyCHMWAUYPVJPGHE-UHFFFAOYSA-N
XLogP2.05
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-propan-2-ylpyrazol-3-yl)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone
CID 96512700
1-[2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 110116012
1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 125012935
1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyridin-2-ylpropan-1-one
CID 71872857
(3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
CID 96511727
(3S)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
CID 96511729
2-(4-fluorophenoxy)-1-[2-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]ethanone;formic acid
CID 171688308
2-[(2R)-oxolan-2-yl]-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone
CID 96511705
2-(4-fluorophenoxy)-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 94527179
1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 96511733
6-methyl-2-[2-oxo-2-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]pyridazin-3-one
CID 96511755
(2S)-2-(4-fluorophenyl)-2-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]acetamide
CID 97018948

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone (CID 71928752) is 2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone is CC(C)c1n[nH]c(C2CN(C(=O)COc3ccc(F)cc3)CCO2)n1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone?
The InChIKey is CHMWAUYPVJPGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-11(2)16-19-17(21-20-16)14-9-22(7-8-24-14)15(23)10-25-13-5-3-12(18)4-6-13/h3-6,11,14H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone?
2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone has a molecular weight of 348.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone is sourced from PubChem (CID 71928752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).