1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one

C11H18N4O3S — CID 116590659

IUPAC1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C11H18N4O3S/c1-2-19(17,18)5-3-4-11(16)10-8-15(14-13-10)9-6-12-7-9/h8-9,12H,2-7H2,1H3
InChIKeyFEXBKWGILNBUAH-UHFFFAOYSA-N
MW286.36 g/mol
LogP-0.18
Rot. Bonds7

About 1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one

1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one (PubChem CID 116590659) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one
PubChem CID116590659
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C11H18N4O3S/c1-2-19(17,18)5-3-4-11(16)10-8-15(14-13-10)9-6-12-7-9/h8-9,12H,2-7H2,1H3
InChIKeyFEXBKWGILNBUAH-UHFFFAOYSA-N
XLogP-0.18
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(azetidin-3-yl)triazol-4-yl]hex-5-en-1-one
CID 116590695
1-[1-(azetidin-3-yl)triazol-4-yl]-3-ethylpentan-1-one
CID 116590705
1-[1-(azetidin-3-yl)triazol-4-yl]-3-(4-methoxyphenyl)propan-1-one
CID 116590562
1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311135
1-[1-(azetidin-3-yl)triazol-4-yl]-2,2-dimethylpropan-1-one
CID 116590690
1-(azetidin-3-yl)-N-ethoxytriazole-4-carboxamide
CID 79316945
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(4-fluorophenyl)ethanone
CID 116590597
1-(azetidin-3-yl)-N-pentan-3-yltriazole-4-carboxamide
CID 79316819
1-(azetidin-3-yl)-N-(3-methoxypropyl)triazole-4-carboxamide
CID 79316040
1-(azetidin-3-yl)-N-(3-hydroxypropyl)-N-methyltriazole-4-carboxamide
CID 114230177
1-(azetidin-3-yl)-N-(3-hydroxypropyl)-N-propan-2-yltriazole-4-carboxamide
CID 79316371
1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311999

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one?
The IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one (CID 116590659) is 1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one is CCS(=O)(=O)CCCC(=O)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one?
The InChIKey is FEXBKWGILNBUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-2-19(17,18)5-3-4-11(16)10-8-15(14-13-10)9-6-12-7-9/h8-9,12H,2-7H2,1H3.
What are the key properties of 1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one?
1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one has a molecular weight of 286.36 g/mol, XLogP of -0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azetidin-3-yl)triazol-4-yl]-4-ethylsulfonylbutan-1-one is sourced from PubChem (CID 116590659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).