3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid

C6H8N2O2S — CID 23365085

IUPAC3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid
SMILESCC(C)c1nsc(C(=O)O)n1
InChIInChI=1S/C6H8N2O2S/c1-3(2)4-7-5(6(9)10)11-8-4/h3H,1-2H3,(H,9,10)
InChIKeyZHORVWORKDAABX-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.36
Rot. Bonds2

About 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid

3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid (PubChem CID 23365085) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid
PubChem CID23365085
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid
SMILESCC(C)c1nsc(C(=O)O)n1
InChIInChI=1S/C6H8N2O2S/c1-3(2)4-7-5(6(9)10)11-8-4/h3H,1-2H3,(H,9,10)
InChIKeyZHORVWORKDAABX-UHFFFAOYSA-N
XLogP1.36
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid (CID 23365085) is 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid is CC(C)c1nsc(C(=O)O)n1.
What is the InChIKey of 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid?
The InChIKey is ZHORVWORKDAABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-3(2)4-7-5(6(9)10)11-8-4/h3H,1-2H3,(H,9,10).
What are the key properties of 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid?
3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid has a molecular weight of 172.21 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,2,4-thiadiazole-5-carboxylic acid is sourced from PubChem (CID 23365085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).