5-(trifluoromethyl)thiadiazole-4-carboxylic acid

C4HF3N2O2S — CID 82398507

IUPAC5-(trifluoromethyl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1C(F)(F)F
InChIInChI=1S/C4HF3N2O2S/c5-4(6,7)2-1(3(10)11)8-9-12-2/h(H,10,11)
InChIKeySQDSMJZKMOYZCP-UHFFFAOYSA-N
MW198.12 g/mol
LogP1.26
Rot. Bonds1

About 5-(trifluoromethyl)thiadiazole-4-carboxylic acid

5-(trifluoromethyl)thiadiazole-4-carboxylic acid (PubChem CID 82398507) has the molecular formula C4HF3N2O2S and a molecular weight of 198.12 g/mol. Its IUPAC name is 5-(trifluoromethyl)thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)thiadiazole-4-carboxylic acid
PubChem CID82398507
Molecular FormulaC4HF3N2O2S
Molecular Weight198.12 g/mol
Exact Mass197.97
IUPAC Name5-(trifluoromethyl)thiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1C(F)(F)F
InChIInChI=1S/C4HF3N2O2S/c5-4(6,7)2-1(3(10)11)8-9-12-2/h(H,10,11)
InChIKeySQDSMJZKMOYZCP-UHFFFAOYSA-N
XLogP1.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.12
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)thiadiazole-4-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)thiadiazole-4-carboxylic acid (CID 82398507) is 5-(trifluoromethyl)thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)thiadiazole-4-carboxylic acid is O=C(O)c1nnsc1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)thiadiazole-4-carboxylic acid?
The InChIKey is SQDSMJZKMOYZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF3N2O2S/c5-4(6,7)2-1(3(10)11)8-9-12-2/h(H,10,11).
What are the key properties of 5-(trifluoromethyl)thiadiazole-4-carboxylic acid?
5-(trifluoromethyl)thiadiazole-4-carboxylic acid has a molecular weight of 198.12 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)thiadiazole-4-carboxylic acid is sourced from PubChem (CID 82398507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).