3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H14N6S — CID 114353146

About 3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114353146) has the molecular formula C13H14N6S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 114353146
• Molecular Formula: C13H14N6S
• Molecular Weight: 286.36 g/mol
• Exact Mass: 286.10
• IUPAC Name: 3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: c1cncc(-c2nnc3sc(CC4CCNC4)nn23)c1
• InChI: InChI=1S/C13H14N6S/c1-2-10(8-14-4-1)12-16-17-13-19(12)18-11(20-13)6-9-3-5-15-7-9/h1-2,4,8-9,15H,3,5-7H2
• InChIKey: QBYLUVFNBHLBPM-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 68.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.36
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114353146) is 3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1cncc(-c2nnc3sc(CC4CCNC4)nn23)c1.

What is the InChIKey of 3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is QBYLUVFNBHLBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S/c1-2-10(8-14-4-1)12-16-17-13-19(12)18-11(20-13)6-9-3-5-15-7-9/h1-2,4,8-9,15H,3,5-7H2.

What are the key properties of 3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 286.36 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pyridin-3-yl-6-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114353146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).