1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C11H12N4O3S — CID 55133254

IUPAC1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(Cc1cccs1)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H12N4O3S/c1-14(5-8-3-2-4-19-8)10(16)7-15-6-9(11(17)18)12-13-15/h2-4,6H,5,7H2,1H3,(H,17,18)
InChIKeyWTKLLWYVGMYQGZ-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.70
Rot. Bonds5

About 1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 55133254) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID55133254
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(Cc1cccs1)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H12N4O3S/c1-14(5-8-3-2-4-19-8)10(16)7-15-6-9(11(17)18)12-13-15/h2-4,6H,5,7H2,1H3,(H,17,18)
InChIKeyWTKLLWYVGMYQGZ-UHFFFAOYSA-N
XLogP0.70
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 55133254) is 1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is CN(Cc1cccs1)C(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is WTKLLWYVGMYQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-14(5-8-3-2-4-19-8)10(16)7-15-6-9(11(17)18)12-13-15/h2-4,6H,5,7H2,1H3,(H,17,18).
What are the key properties of 1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55133254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).