2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide

C11H10ClN7OS — CID 691304

About 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide

2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 691304) has the molecular formula C11H10ClN7OS and a molecular weight of 323.77 g/mol. Its IUPAC name is 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 691304
• Molecular Formula: C11H10ClN7OS
• Molecular Weight: 323.77 g/mol
• Exact Mass: 323.04
• IUPAC Name: 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
• SMILES: Nn1cnn2c(SCC(=O)Nc3ccc(Cl)cc3)nnc12
• InChI: InChI=1S/C11H10ClN7OS/c12-7-1-3-8(4-2-7)15-9(20)5-21-11-17-16-10-18(13)6-14-19(10)11/h1-4,6H,5,13H2,(H,15,20)
• InChIKey: WDQVBRXZONUQNY-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 103.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.77
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide (CID 691304) is 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide is Nn1cnn2c(SCC(=O)Nc3ccc(Cl)cc3)nnc12.

What is the InChIKey of 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?

The InChIKey is WDQVBRXZONUQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN7OS/c12-7-1-3-8(4-2-7)15-9(20)5-21-11-17-16-10-18(13)6-14-19(10)11/h1-4,6H,5,13H2,(H,15,20).

What are the key properties of 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide?

2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 323.77 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-amino-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 691304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).