3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole

C13H14BrN3O2 — CID 102655372

IUPAC3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCC1(OCc2nc(-c3cccc(Br)c3)no2)CNC1
InChIInChI=1S/C13H14BrN3O2/c1-13(7-15-8-13)18-6-11-16-12(17-19-11)9-3-2-4-10(14)5-9/h2-5,15H,6-8H2,1H3
InChIKeyPFJCAIAYJWXGHG-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.38
Rot. Bonds4

About 3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole

3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole (PubChem CID 102655372) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
PubChem CID102655372
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCC1(OCc2nc(-c3cccc(Br)c3)no2)CNC1
InChIInChI=1S/C13H14BrN3O2/c1-13(7-15-8-13)18-6-11-16-12(17-19-11)9-3-2-4-10(14)5-9/h2-5,15H,6-8H2,1H3
InChIKeyPFJCAIAYJWXGHG-UHFFFAOYSA-N
XLogP2.38
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dichlorophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 107917772
3-(3-bromo-2-pyridinyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655610
3-(3-bromophenyl)-5-(piperidin-4-yloxymethyl)-1,2,4-oxadiazole
CID 63870917
3-(2-chlorophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655428
3-(2-methoxyphenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655382
5-[(3-methylazetidin-3-yl)oxymethyl]-3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 102655457
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463985
5-[(3-methylazetidin-3-yl)oxymethyl]-3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazole
CID 102655585
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
3-(5-fluoro-2-methylphenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole
CID 102655430
3-(3-bromophenyl)-5-[(2,3-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895288
3-(3-bromophenyl)-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 8895415

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole (CID 102655372) is 3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole is CC1(OCc2nc(-c3cccc(Br)c3)no2)CNC1.
What is the InChIKey of 3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole?
The InChIKey is PFJCAIAYJWXGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-13(7-15-8-13)18-6-11-16-12(17-19-11)9-3-2-4-10(14)5-9/h2-5,15H,6-8H2,1H3.
What are the key properties of 3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole has a molecular weight of 324.18 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[(3-methylazetidin-3-yl)oxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 102655372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).