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

C9H9N3O2S — CID 63774641

IUPAC1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCc2cccs2)nn1
InChIInChI=1S/C9H9N3O2S/c13-9(14)8-6-12(11-10-8)4-3-7-2-1-5-15-7/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyOOBVHNBUNGIWPP-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.28
Rot. Bonds4

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

1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid (PubChem CID 63774641) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid
PubChem CID63774641
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCc2cccs2)nn1
InChIInChI=1S/C9H9N3O2S/c13-9(14)8-6-12(11-10-8)4-3-7-2-1-5-15-7/h1-2,5-6H,3-4H2,(H,13,14)
InChIKeyOOBVHNBUNGIWPP-UHFFFAOYSA-N
XLogP1.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid (CID 63774641) is 1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid is O=C(O)c1cn(CCc2cccs2)nn1.
What is the InChIKey of 1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid?
The InChIKey is OOBVHNBUNGIWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c13-9(14)8-6-12(11-10-8)4-3-7-2-1-5-15-7/h1-2,5-6H,3-4H2,(H,13,14).
What are the key properties of 1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid?
1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid has a molecular weight of 223.26 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-ylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 63774641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).