5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid

C11H12N4O3S — CID 55029695

IUPAC5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NCc1cccs1
InChIInChI=1S/C11H12N4O3S/c1-7-10(11(17)18)13-14-15(7)6-9(16)12-5-8-3-2-4-19-8/h2-4H,5-6H2,1H3,(H,12,16)(H,17,18)
InChIKeyQOYUECPZANFBAX-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.66
Rot. Bonds5

About 5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid

5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 55029695) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID55029695
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CC(=O)NCc1cccs1
InChIInChI=1S/C11H12N4O3S/c1-7-10(11(17)18)13-14-15(7)6-9(16)12-5-8-3-2-4-19-8/h2-4H,5-6H2,1H3,(H,12,16)(H,17,18)
InChIKeyQOYUECPZANFBAX-UHFFFAOYSA-N
XLogP0.66
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid (CID 55029695) is 5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CC(=O)NCc1cccs1.
What is the InChIKey of 5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is QOYUECPZANFBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-7-10(11(17)18)13-14-15(7)6-9(16)12-5-8-3-2-4-19-8/h2-4H,5-6H2,1H3,(H,12,16)(H,17,18).
What are the key properties of 5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid?
5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55029695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).