1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid

C12H13N3O4S2 — CID 63238073

IUPAC1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(SCCn2cc(C(=O)O)nn2)cc1
InChIInChI=1S/C12H13N3O4S2/c1-21(18,19)10-4-2-9(3-5-10)20-7-6-15-8-11(12(16)17)13-14-15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyXQAWNYHTVVKJME-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.17
Rot. Bonds6

About 1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 63238073) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID63238073
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(SCCn2cc(C(=O)O)nn2)cc1
InChIInChI=1S/C12H13N3O4S2/c1-21(18,19)10-4-2-9(3-5-10)20-7-6-15-8-11(12(16)17)13-14-15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyXQAWNYHTVVKJME-UHFFFAOYSA-N
XLogP1.17
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid (CID 63238073) is 1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid is CS(=O)(=O)c1ccc(SCCn2cc(C(=O)O)nn2)cc1.
What is the InChIKey of 1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is XQAWNYHTVVKJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-21(18,19)10-4-2-9(3-5-10)20-7-6-15-8-11(12(16)17)13-14-15/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 327.39 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 63238073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).