1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole

C12H13FN4O — CID 110199114

IUPAC1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole
SMILESFc1ccc(OCc2cn(C3CNC3)nn2)cc1
InChIInChI=1S/C12H13FN4O/c13-9-1-3-12(4-2-9)18-8-10-7-17(16-15-10)11-5-14-6-11/h1-4,7,11,14H,5-6,8H2
InChIKeyNXJMSZYNTSDJKW-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.14
Rot. Bonds4

About 1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole

1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole (PubChem CID 110199114) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole
PubChem CID110199114
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole
SMILESFc1ccc(OCc2cn(C3CNC3)nn2)cc1
InChIInChI=1S/C12H13FN4O/c13-9-1-3-12(4-2-9)18-8-10-7-17(16-15-10)11-5-14-6-11/h1-4,7,11,14H,5-6,8H2
InChIKeyNXJMSZYNTSDJKW-UHFFFAOYSA-N
XLogP1.14
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azetidin-3-yl)-4-[(2-fluorophenoxy)methyl]triazole;2,2,2-trifluoroacetic acid
CID 167887297
[1-(azetidin-3-yl)triazol-4-yl]methanol
CID 75485535
1-(3-methylcyclopentyl)-4-[(4-methylphenoxy)methyl]triazole
CID 126836995
(2,6-difluorophenyl)-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]methanone
CID 91629925
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone
CID 116590597
(3R)-3-[4-(methoxymethyl)triazol-1-yl]piperidine
CID 129494266
3-[[1-[(3R,4R)-4-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methoxy]benzonitrile
CID 167992764
2-(4-chlorophenoxy)-N-[4-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]cyclohexyl]acetamide
CID 154877228
2-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 171133252
3-[[2-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]acetyl]amino]-N,N-dimethylpropanamide
CID 100830310
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2,4-difluorophenyl)ethanone
CID 116590710
2-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 110210647

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole?
The IUPAC name of 1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole (CID 110199114) is 1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole.
What is the SMILES notation for 1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole?
The canonical SMILES for 1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole is Fc1ccc(OCc2cn(C3CNC3)nn2)cc1.
What is the InChIKey of 1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole?
The InChIKey is NXJMSZYNTSDJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c13-9-1-3-12(4-2-9)18-8-10-7-17(16-15-10)11-5-14-6-11/h1-4,7,11,14H,5-6,8H2.
What are the key properties of 1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole?
1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole has a molecular weight of 248.26 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-[(4-fluorophenoxy)methyl]triazole is sourced from PubChem (CID 110199114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).