1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid

C8H11N3O6S — CID 43617882

IUPAC1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESCOC(=O)CS(=O)(=O)CCn1cc(C(=O)O)nn1
InChIInChI=1S/C8H11N3O6S/c1-17-7(12)5-18(15,16)3-2-11-4-6(8(13)14)9-10-11/h4H,2-3,5H2,1H3,(H,13,14)
InChIKeyUEEJLLONAOMJMT-UHFFFAOYSA-N
MW277.26 g/mol
LogP-1.44
Rot. Bonds6

About 1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid

1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid (PubChem CID 43617882) has the molecular formula C8H11N3O6S and a molecular weight of 277.26 g/mol. Its IUPAC name is 1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid
PubChem CID43617882
Molecular FormulaC8H11N3O6S
Molecular Weight277.26 g/mol
Exact Mass277.04
IUPAC Name1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESCOC(=O)CS(=O)(=O)CCn1cc(C(=O)O)nn1
InChIInChI=1S/C8H11N3O6S/c1-17-7(12)5-18(15,16)3-2-11-4-6(8(13)14)9-10-11/h4H,2-3,5H2,1H3,(H,13,14)
InChIKeyUEEJLLONAOMJMT-UHFFFAOYSA-N
XLogP-1.44
TPSA128.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(2-methoxyethoxyamino)ethyl]triazole-4-carboxylic acid
CID 103261684
1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 43445808
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311999
1-[2-(4-chlorophenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082286
1-[2-(3,4-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082318
1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid
CID 107775827
1-[2-[bis(2-methoxyethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61418872
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978
1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid
CID 29082324
1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid
CID 114806464
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid (CID 43617882) is 1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid is COC(=O)CS(=O)(=O)CCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid?
The InChIKey is UEEJLLONAOMJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6S/c1-17-7(12)5-18(15,16)3-2-11-4-6(8(13)14)9-10-11/h4H,2-3,5H2,1H3,(H,13,14).
What are the key properties of 1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid?
1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid has a molecular weight of 277.26 g/mol, XLogP of -1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-2-oxoethyl)sulfonylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43617882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).