1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H8F3N3O2S — CID 102642714

IUPAC1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCc2cccs2)c1C(F)(F)F
InChIInChI=1S/C10H8F3N3O2S/c11-10(12,13)8-7(9(17)18)14-15-16(8)4-3-6-2-1-5-19-6/h1-2,5H,3-4H2,(H,17,18)
InChIKeyWSXIKXXCQSDVDI-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.30
Rot. Bonds4

About 1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642714) has the molecular formula C10H8F3N3O2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642714
Molecular FormulaC10H8F3N3O2S
Molecular Weight291.25 g/mol
Exact Mass291.03
IUPAC Name1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCc2cccs2)c1C(F)(F)F
InChIInChI=1S/C10H8F3N3O2S/c11-10(12,13)8-7(9(17)18)14-15-16(8)4-3-6-2-1-5-19-6/h1-2,5H,3-4H2,(H,17,18)
InChIKeyWSXIKXXCQSDVDI-UHFFFAOYSA-N
XLogP2.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.30
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)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642714) is 1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CCc2cccs2)c1C(F)(F)F.
What is the InChIKey of 1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is WSXIKXXCQSDVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2S/c11-10(12,13)8-7(9(17)18)14-15-16(8)4-3-6-2-1-5-19-6/h1-2,5H,3-4H2,(H,17,18).
What are the key properties of 1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 291.25 g/mol, XLogP of 2.30, 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)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).