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

C11H14N4O2S — CID 43528373

IUPAC1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1ccsc1
InChIInChI=1S/C11H14N4O2S/c1-14(6-9-2-5-18-8-9)3-4-15-7-10(11(16)17)12-13-15/h2,5,7-8H,3-4,6H2,1H3,(H,16,17)
InChIKeyQRWIWNVSTGUQHD-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.17
Rot. Bonds6

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

1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 43528373) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID43528373
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)Cc1ccsc1
InChIInChI=1S/C11H14N4O2S/c1-14(6-9-2-5-18-8-9)3-4-15-7-10(11(16)17)12-13-15/h2,5,7-8H,3-4,6H2,1H3,(H,16,17)
InChIKeyQRWIWNVSTGUQHD-UHFFFAOYSA-N
XLogP1.17
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.17
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]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid (CID 43528373) is 1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid is CN(CCn1cc(C(=O)O)nn1)Cc1ccsc1.
What is the InChIKey of 1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is QRWIWNVSTGUQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-14(6-9-2-5-18-8-9)3-4-15-7-10(11(16)17)12-13-15/h2,5,7-8H,3-4,6H2,1H3,(H,16,17).
What are the key properties of 1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 266.33 g/mol, XLogP of 1.17, 6 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]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43528373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).