3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid

C8H4N4O2S2 — CID 82159729

IUPAC3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
SMILESO=C(O)c1nn2c(-c3cccs3)nnc2s1
InChIInChI=1S/C8H4N4O2S2/c13-7(14)6-11-12-5(4-2-1-3-15-4)9-10-8(12)16-6/h1-3H,(H,13,14)
InChIKeyKNRAFDKNCRVIOQ-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.61
Rot. Bonds2

About 3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid

3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid (PubChem CID 82159729) has the molecular formula C8H4N4O2S2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid.

Molecular Properties

Compound Name3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
PubChem CID82159729
Molecular FormulaC8H4N4O2S2
Molecular Weight252.28 g/mol
Exact Mass251.98
IUPAC Name3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
SMILESO=C(O)c1nn2c(-c3cccs3)nnc2s1
InChIInChI=1S/C8H4N4O2S2/c13-7(14)6-11-12-5(4-2-1-3-15-4)9-10-8(12)16-6/h1-3H,(H,13,14)
InChIKeyKNRAFDKNCRVIOQ-UHFFFAOYSA-N
XLogP1.61
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid?
The IUPAC name of 3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid (CID 82159729) is 3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid.
What is the SMILES notation for 3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid?
The canonical SMILES for 3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid is O=C(O)c1nn2c(-c3cccs3)nnc2s1.
What is the InChIKey of 3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid?
The InChIKey is KNRAFDKNCRVIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4O2S2/c13-7(14)6-11-12-5(4-2-1-3-15-4)9-10-8(12)16-6/h1-3H,(H,13,14).
What are the key properties of 3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid?
3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid has a molecular weight of 252.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid is sourced from PubChem (CID 82159729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).