1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid

C9H7N3O3S — CID 56771358

IUPAC1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)c2cccs2)nn1
InChIInChI=1S/C9H7N3O3S/c13-7(8-2-1-3-16-8)5-12-4-6(9(14)15)10-11-12/h1-4H,5H2,(H,14,15)
InChIKeyOQNZNJPEPRBUAX-UHFFFAOYSA-N
MW237.24 g/mol
LogP0.92
Rot. Bonds4

About 1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid

1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid (PubChem CID 56771358) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid
PubChem CID56771358
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)c2cccs2)nn1
InChIInChI=1S/C9H7N3O3S/c13-7(8-2-1-3-16-8)5-12-4-6(9(14)15)10-11-12/h1-4H,5H2,(H,14,15)
InChIKeyOQNZNJPEPRBUAX-UHFFFAOYSA-N
XLogP0.92
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid (CID 56771358) is 1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid is O=C(O)c1cn(CC(=O)c2cccs2)nn1.
What is the InChIKey of 1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid?
The InChIKey is OQNZNJPEPRBUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c13-7(8-2-1-3-16-8)5-12-4-6(9(14)15)10-11-12/h1-4H,5H2,(H,14,15).
What are the key properties of 1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid?
1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid has a molecular weight of 237.24 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-2-thiophen-2-ylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56771358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).