1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid

C9H9N3O4S2 — CID 29082372

IUPAC1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)(=O)c2cccs2)nn1
InChIInChI=1S/C9H9N3O4S2/c13-9(14)7-6-12(11-10-7)3-5-18(15,16)8-2-1-4-17-8/h1-2,4,6H,3,5H2,(H,13,14)
InChIKeySUSSTVACRZFOSI-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.51
Rot. Bonds5

About 1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid

1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid (PubChem CID 29082372) has the molecular formula C9H9N3O4S2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid
PubChem CID29082372
Molecular FormulaC9H9N3O4S2
Molecular Weight287.32 g/mol
Exact Mass287.00
IUPAC Name1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCS(=O)(=O)c2cccs2)nn1
InChIInChI=1S/C9H9N3O4S2/c13-9(14)7-6-12(11-10-7)3-5-18(15,16)8-2-1-4-17-8/h1-2,4,6H,3,5H2,(H,13,14)
InChIKeySUSSTVACRZFOSI-UHFFFAOYSA-N
XLogP0.51
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid (CID 29082372) is 1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid is O=C(O)c1cn(CCS(=O)(=O)c2cccs2)nn1.
What is the InChIKey of 1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid?
The InChIKey is SUSSTVACRZFOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S2/c13-9(14)7-6-12(11-10-7)3-5-18(15,16)8-2-1-4-17-8/h1-2,4,6H,3,5H2,(H,13,14).
What are the key properties of 1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid?
1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 29082372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).