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

C12H16N4O2S — CID 61436552

IUPAC1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCCN(CCn1cc(C(=O)O)nn1)Cc1cccs1
InChIInChI=1S/C12H16N4O2S/c1-2-15(8-10-4-3-7-19-10)5-6-16-9-11(12(17)18)13-14-16/h3-4,7,9H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyPJDSEEJIWBLABW-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.56
Rot. Bonds7

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

1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 61436552) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID61436552
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCCN(CCn1cc(C(=O)O)nn1)Cc1cccs1
InChIInChI=1S/C12H16N4O2S/c1-2-15(8-10-4-3-7-19-10)5-6-16-9-11(12(17)18)13-14-16/h3-4,7,9H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyPJDSEEJIWBLABW-UHFFFAOYSA-N
XLogP1.56
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid (CID 61436552) is 1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid is CCN(CCn1cc(C(=O)O)nn1)Cc1cccs1.
What is the InChIKey of 1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is PJDSEEJIWBLABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-2-15(8-10-4-3-7-19-10)5-6-16-9-11(12(17)18)13-14-16/h3-4,7,9H,2,5-6,8H2,1H3,(H,17,18).
What are the key properties of 1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(thiophen-2-ylmethyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 61436552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).