1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid

C11H18N4O4S — CID 79311135

IUPAC1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCCN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H18N4O4S/c1-2-20(18,19)5-3-4-14-6-9(7-14)15-8-10(11(16)17)12-13-15/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyCLYBJEUKZZUYTI-UHFFFAOYSA-N
MW302.36 g/mol
LogP-0.34
Rot. Bonds7

About 1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311135) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311135
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCCN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H18N4O4S/c1-2-20(18,19)5-3-4-14-6-9(7-14)15-8-10(11(16)17)12-13-15/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyCLYBJEUKZZUYTI-UHFFFAOYSA-N
XLogP-0.34
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311999
1-(1-pentylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309450
1-[1-(3-aminopropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309694
1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106454766
1-[1-(2-piperidin-1-ylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311767
1-[1-(2-propan-2-yloxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309451
1-[1-[2-(ethylamino)-2-oxoethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311995
1-[1-[2-(1-methylpiperidin-2-yl)ethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310159
1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 114806600
1-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310197
1-[1-(methylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 114806601
1-(1-heptanoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309145

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79311135) is 1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid is CCS(=O)(=O)CCCN1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is CLYBJEUKZZUYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-2-20(18,19)5-3-4-14-6-9(7-14)15-8-10(11(16)17)12-13-15/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of -0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).