2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid

C7H5N3O3S — CID 107410233

IUPAC2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1-n1cn[nH]c1=O
InChIInChI=1S/C7H5N3O3S/c11-6(12)4-1-2-14-5(4)10-3-8-9-7(10)13/h1-3H,(H,9,13)(H,11,12)
InChIKeyAGPRKJUNIKCZAR-UHFFFAOYSA-N
MW211.20 g/mol
LogP0.32
Rot. Bonds2

About 2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid

2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid (PubChem CID 107410233) has the molecular formula C7H5N3O3S and a molecular weight of 211.20 g/mol. Its IUPAC name is 2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid
PubChem CID107410233
Molecular FormulaC7H5N3O3S
Molecular Weight211.20 g/mol
Exact Mass211.01
IUPAC Name2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1-n1cn[nH]c1=O
InChIInChI=1S/C7H5N3O3S/c11-6(12)4-1-2-14-5(4)10-3-8-9-7(10)13/h1-3H,(H,9,13)(H,11,12)
InChIKeyAGPRKJUNIKCZAR-UHFFFAOYSA-N
XLogP0.32
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dioxo-1,2,4-triazolidin-4-yl)thiophene-3-carboxylic acid
CID 107409403
5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
CID 107410293
3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid
CID 107410226
3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
CID 107410306
5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid
CID 107410267
2-(3,5-dioxothiomorpholin-4-yl)thiophene-3-carboxylic acid
CID 104570369
3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid
CID 107410338
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)thiophene-3-carboxylic acid
CID 60790911
thieno[2,3-b]pyridine-4-carboxylic acid
CID 54059213
4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one
CID 67800712
4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 107410736
2-boronothiophene-3-carboxylic acid
CID 2794616

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid (CID 107410233) is 2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid is O=C(O)c1ccsc1-n1cn[nH]c1=O.
What is the InChIKey of 2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid?
The InChIKey is AGPRKJUNIKCZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O3S/c11-6(12)4-1-2-14-5(4)10-3-8-9-7(10)13/h1-3H,(H,9,13)(H,11,12).
What are the key properties of 2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid?
2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid has a molecular weight of 211.20 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 107410233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).