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

C9H6N2O2S — CID 22229285

IUPAC3-phenyl-1,2,4-thiadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2)ns1
InChIInChI=1S/C9H6N2O2S/c12-9(13)8-10-7(11-14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKeyALLQWDLQIJYVAH-UHFFFAOYSA-N
MW206.23 g/mol
LogP1.90
Rot. Bonds2

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

3-phenyl-1,2,4-thiadiazole-5-carboxylic acid (PubChem CID 22229285) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is 3-phenyl-1,2,4-thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-1,2,4-thiadiazole-5-carboxylic acid
PubChem CID22229285
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Name3-phenyl-1,2,4-thiadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(-c2ccccc2)ns1
InChIInChI=1S/C9H6N2O2S/c12-9(13)8-10-7(11-14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKeyALLQWDLQIJYVAH-UHFFFAOYSA-N
XLogP1.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,2,4-thiadiazole-5-carboxylic acid?
The IUPAC name of 3-phenyl-1,2,4-thiadiazole-5-carboxylic acid (CID 22229285) is 3-phenyl-1,2,4-thiadiazole-5-carboxylic acid.
What is the SMILES notation for 3-phenyl-1,2,4-thiadiazole-5-carboxylic acid?
The canonical SMILES for 3-phenyl-1,2,4-thiadiazole-5-carboxylic acid is O=C(O)c1nc(-c2ccccc2)ns1.
What is the InChIKey of 3-phenyl-1,2,4-thiadiazole-5-carboxylic acid?
The InChIKey is ALLQWDLQIJYVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S/c12-9(13)8-10-7(11-14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13).
What are the key properties of 3-phenyl-1,2,4-thiadiazole-5-carboxylic acid?
3-phenyl-1,2,4-thiadiazole-5-carboxylic acid has a molecular weight of 206.23 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2,4-thiadiazole-5-carboxylic acid is sourced from PubChem (CID 22229285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).