1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid

C13H15N3O4S — CID 29082324

IUPAC1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESCc1ccc(C)c(S(=O)(=O)CCn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C13H15N3O4S/c1-9-3-4-10(2)12(7-9)21(19,20)6-5-16-8-11(13(17)18)14-15-16/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyXVFFHPLYGCKMMO-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.07
Rot. Bonds5

About 1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid

1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid (PubChem CID 29082324) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid
PubChem CID29082324
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESCc1ccc(C)c(S(=O)(=O)CCn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C13H15N3O4S/c1-9-3-4-10(2)12(7-9)21(19,20)6-5-16-8-11(13(17)18)14-15-16/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyXVFFHPLYGCKMMO-UHFFFAOYSA-N
XLogP1.07
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid (CID 29082324) is 1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid is Cc1ccc(C)c(S(=O)(=O)CCn2cc(C(=O)O)nn2)c1.
What is the InChIKey of 1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid?
The InChIKey is XVFFHPLYGCKMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-9-3-4-10(2)12(7-9)21(19,20)6-5-16-8-11(13(17)18)14-15-16/h3-4,7-8H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid?
1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylphenyl)sulfonylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).