5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole

C12H11F2N3O — CID 64610434

IUPAC5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CC3CNC3)n2)cc1F
InChIInChI=1S/C12H11F2N3O/c13-9-2-1-8(4-10(9)14)12-16-11(18-17-12)3-7-5-15-6-7/h1-2,4,7,15H,3,5-6H2
InChIKeyIVTQSSLVHIHEAS-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.78
Rot. Bonds3

About 5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole

5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole (PubChem CID 64610434) has the molecular formula C12H11F2N3O and a molecular weight of 251.24 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
PubChem CID64610434
Molecular FormulaC12H11F2N3O
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CC3CNC3)n2)cc1F
InChIInChI=1S/C12H11F2N3O/c13-9-2-1-8(4-10(9)14)12-16-11(18-17-12)3-7-5-15-6-7/h1-2,4,7,15H,3,5-6H2
InChIKeyIVTQSSLVHIHEAS-UHFFFAOYSA-N
XLogP1.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(azetidin-3-ylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 64612280
5-(azetidin-3-ylmethyl)-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 106847359
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120838758
3-(3-fluoro-4-methylphenyl)-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62689952
3-[5-(azetidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 113310677
5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
CID 107537229
5-(2-chloroethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 43658624
5-(azetidin-3-ylmethyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818688
3-(3,4-difluorophenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 94917701
4-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butyl]morpholine
CID 154631714
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43658638
1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-amine
CID 55202613

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole (CID 64610434) is 5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole is Fc1ccc(-c2noc(CC3CNC3)n2)cc1F.
What is the InChIKey of 5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole?
The InChIKey is IVTQSSLVHIHEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O/c13-9-2-1-8(4-10(9)14)12-16-11(18-17-12)3-7-5-15-6-7/h1-2,4,7,15H,3,5-6H2.
What are the key properties of 5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole?
5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole has a molecular weight of 251.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 64610434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).