3-cyano-1,2,4-thiadiazole-5-carboxylic acid

C4HN3O2S — CID 131414900

IUPAC3-cyano-1,2,4-thiadiazole-5-carboxylic acid
SMILESN#Cc1nsc(C(=O)O)n1
InChIInChI=1S/C4HN3O2S/c5-1-2-6-3(4(8)9)10-7-2/h(H,8,9)
InChIKeyMYWAVIMPVBIDJU-UHFFFAOYSA-N
MW155.14 g/mol
LogP0.11
Rot. Bonds1

About 3-cyano-1,2,4-thiadiazole-5-carboxylic acid

3-cyano-1,2,4-thiadiazole-5-carboxylic acid (PubChem CID 131414900) has the molecular formula C4HN3O2S and a molecular weight of 155.14 g/mol. Its IUPAC name is 3-cyano-1,2,4-thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1,2,4-thiadiazole-5-carboxylic acid
PubChem CID131414900
Molecular FormulaC4HN3O2S
Molecular Weight155.14 g/mol
Exact Mass154.98
IUPAC Name3-cyano-1,2,4-thiadiazole-5-carboxylic acid
SMILESN#Cc1nsc(C(=O)O)n1
InChIInChI=1S/C4HN3O2S/c5-1-2-6-3(4(8)9)10-7-2/h(H,8,9)
InChIKeyMYWAVIMPVBIDJU-UHFFFAOYSA-N
XLogP0.11
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.14
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1,2,4-thiadiazole-5-carboxylic acid?
The IUPAC name of 3-cyano-1,2,4-thiadiazole-5-carboxylic acid (CID 131414900) is 3-cyano-1,2,4-thiadiazole-5-carboxylic acid.
What is the SMILES notation for 3-cyano-1,2,4-thiadiazole-5-carboxylic acid?
The canonical SMILES for 3-cyano-1,2,4-thiadiazole-5-carboxylic acid is N#Cc1nsc(C(=O)O)n1.
What is the InChIKey of 3-cyano-1,2,4-thiadiazole-5-carboxylic acid?
The InChIKey is MYWAVIMPVBIDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HN3O2S/c5-1-2-6-3(4(8)9)10-7-2/h(H,8,9).
What are the key properties of 3-cyano-1,2,4-thiadiazole-5-carboxylic acid?
3-cyano-1,2,4-thiadiazole-5-carboxylic acid has a molecular weight of 155.14 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1,2,4-thiadiazole-5-carboxylic acid is sourced from PubChem (CID 131414900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).