1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid

C11H11ClN4O3S — CID 106041563

IUPAC1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCCc1ccc(Cl)s1
InChIInChI=1S/C11H11ClN4O3S/c12-9-2-1-7(20-9)3-4-13-10(17)6-16-5-8(11(18)19)14-15-16/h1-2,5H,3-4,6H2,(H,13,17)(H,18,19)
InChIKeyVSXOHPBSOKRVSF-UHFFFAOYSA-N
MW314.75 g/mol
LogP1.05
Rot. Bonds6

About 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 106041563) has the molecular formula C11H11ClN4O3S and a molecular weight of 314.75 g/mol. Its IUPAC name is 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID106041563
Molecular FormulaC11H11ClN4O3S
Molecular Weight314.75 g/mol
Exact Mass314.02
IUPAC Name1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCCc1ccc(Cl)s1
InChIInChI=1S/C11H11ClN4O3S/c12-9-2-1-7(20-9)3-4-13-10(17)6-16-5-8(11(18)19)14-15-16/h1-2,5H,3-4,6H2,(H,13,17)(H,18,19)
InChIKeyVSXOHPBSOKRVSF-UHFFFAOYSA-N
XLogP1.05
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-aminopyrazol-1-yl)-N-[2-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 114138951
1-[2-oxo-2-[2-(1,3-thiazol-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 66291007
1-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289559
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 106033257
1-[2-oxo-2-(2-sulfamoylethylamino)ethyl]triazole-4-carboxylic acid
CID 66288282
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 62059422
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290374
1-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]triazole-4-carboxylic acid
CID 66290153
1-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288901
2-(5-amino-2-oxo-1-pyridinyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]acetamide
CID 106033376

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid (CID 106041563) is 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is VSXOHPBSOKRVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O3S/c12-9-2-1-7(20-9)3-4-13-10(17)6-16-5-8(11(18)19)14-15-16/h1-2,5H,3-4,6H2,(H,13,17)(H,18,19).
What are the key properties of 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 314.75 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 106041563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).