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

C9H5N5O2S — CID 82159493

IUPAC3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
SMILESO=C(O)c1nn2c(-c3ccncc3)nnc2s1
InChIInChI=1S/C9H5N5O2S/c15-8(16)7-13-14-6(11-12-9(14)17-7)5-1-3-10-4-2-5/h1-4H,(H,15,16)
InChIKeyBXYSRYQCDYPQPZ-UHFFFAOYSA-N
MW247.24 g/mol
LogP0.95
Rot. Bonds2

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

3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid (PubChem CID 82159493) has the molecular formula C9H5N5O2S and a molecular weight of 247.24 g/mol. Its IUPAC name is 3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid.

Molecular Properties

Compound Name3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
PubChem CID82159493
Molecular FormulaC9H5N5O2S
Molecular Weight247.24 g/mol
Exact Mass247.02
IUPAC Name3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
SMILESO=C(O)c1nn2c(-c3ccncc3)nnc2s1
InChIInChI=1S/C9H5N5O2S/c15-8(16)7-13-14-6(11-12-9(14)17-7)5-1-3-10-4-2-5/h1-4H,(H,15,16)
InChIKeyBXYSRYQCDYPQPZ-UHFFFAOYSA-N
XLogP0.95
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid?
The IUPAC name of 3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid (CID 82159493) is 3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid.
What is the SMILES notation for 3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid?
The canonical SMILES for 3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid is O=C(O)c1nn2c(-c3ccncc3)nnc2s1.
What is the InChIKey of 3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid?
The InChIKey is BXYSRYQCDYPQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N5O2S/c15-8(16)7-13-14-6(11-12-9(14)17-7)5-1-3-10-4-2-5/h1-4H,(H,15,16).
What are the key properties of 3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid?
3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid has a molecular weight of 247.24 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid is sourced from PubChem (CID 82159493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).