1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid

C9H8N4O3S — CID 66353564

IUPAC1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)Nc1ccsc1
InChIInChI=1S/C9H8N4O3S/c14-8(10-6-1-2-17-5-6)4-13-3-7(9(15)16)11-12-13/h1-3,5H,4H2,(H,10,14)(H,15,16)
InChIKeyNLXZVBRIDCYELK-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.68
Rot. Bonds4

About 1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid

1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 66353564) has the molecular formula C9H8N4O3S and a molecular weight of 252.25 g/mol. Its IUPAC name is 1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid
PubChem CID66353564
Molecular FormulaC9H8N4O3S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC Name1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)Nc1ccsc1
InChIInChI=1S/C9H8N4O3S/c14-8(10-6-1-2-17-5-6)4-13-3-7(9(15)16)11-12-13/h1-3,5H,4H2,(H,10,14)(H,15,16)
InChIKeyNLXZVBRIDCYELK-UHFFFAOYSA-N
XLogP0.68
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid (CID 66353564) is 1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)Nc1ccsc1.
What is the InChIKey of 1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is NLXZVBRIDCYELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S/c14-8(10-6-1-2-17-5-6)4-13-3-7(9(15)16)11-12-13/h1-3,5H,4H2,(H,10,14)(H,15,16).
What are the key properties of 1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 252.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(thiophen-3-ylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66353564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).