1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid

C10H16N4O4S — CID 79311999

IUPAC1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C10H16N4O4S/c1-2-19(17,18)4-3-13-5-8(6-13)14-7-9(10(15)16)11-12-14/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyADVMKAZSYFKZPV-UHFFFAOYSA-N
MW288.33 g/mol
LogP-0.73
Rot. Bonds6

About 1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311999) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311999
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Name1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCN1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C10H16N4O4S/c1-2-19(17,18)4-3-13-5-8(6-13)14-7-9(10(15)16)11-12-14/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyADVMKAZSYFKZPV-UHFFFAOYSA-N
XLogP-0.73
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(3-ethylsulfonylpropyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311135
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-piperidin-1-ylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311767
1-[1-(2-propoxyethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 106454766
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-[2-(methoxycarbonylamino)-2-oxoethyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79310941

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79311999) is 1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid is CCS(=O)(=O)CCN1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is ADVMKAZSYFKZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-2-19(17,18)4-3-13-5-8(6-13)14-7-9(10(15)16)11-12-14/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of -0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).