1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C11H12N4O3S — CID 62058931

IUPAC1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(Cc1ccsc1)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H12N4O3S/c1-14(4-8-2-3-19-7-8)10(16)6-15-5-9(11(17)18)12-13-15/h2-3,5,7H,4,6H2,1H3,(H,17,18)
InChIKeyHBNOMHNMBWCTTD-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.70
Rot. Bonds5

About 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 62058931) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID62058931
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(Cc1ccsc1)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H12N4O3S/c1-14(4-8-2-3-19-7-8)10(16)6-15-5-9(11(17)18)12-13-15/h2-3,5,7H,4,6H2,1H3,(H,17,18)
InChIKeyHBNOMHNMBWCTTD-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-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 62058931) is 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is CN(Cc1ccsc1)C(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is HBNOMHNMBWCTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-14(4-8-2-3-19-7-8)10(16)6-15-5-9(11(17)18)12-13-15/h2-3,5,7H,4,6H2,1H3,(H,17,18).
What are the key properties of 1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[methyl(thiophen-3-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-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62058931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).