2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile

C9H10N6S2 — CID 4972001

About 2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile

2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile (PubChem CID 4972001) has the molecular formula C9H10N6S2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile
• PubChem CID: 4972001
• Molecular Formula: C9H10N6S2
• Molecular Weight: 266.35 g/mol
• Exact Mass: 266.04
• IUPAC Name: 2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile
• SMILES: N#CCSc1nn2c(C3CCCN3)nnc2s1
• InChI: InChI=1S/C9H10N6S2/c10-3-5-16-9-14-15-7(6-2-1-4-11-6)12-13-8(15)17-9/h6,11H,1-2,4-5H2
• InChIKey: CULBXRFBDMUXGZ-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 78.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	266.35
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile?

The IUPAC name of 2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile (CID 4972001) is 2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile.

What is the SMILES notation for 2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile?

The canonical SMILES for 2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile is N#CCSc1nn2c(C3CCCN3)nnc2s1.

What is the InChIKey of 2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile?

The InChIKey is CULBXRFBDMUXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6S2/c10-3-5-16-9-14-15-7(6-2-1-4-11-6)12-13-8(15)17-9/h6,11H,1-2,4-5H2.

What are the key properties of 2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile?

2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile has a molecular weight of 266.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-pyrrolidin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 4972001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).