6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H13ClN4OS2 — CID 11840590

About 6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 11840590) has the molecular formula C16H13ClN4OS2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 11840590
• Molecular Formula: C16H13ClN4OS2
• Molecular Weight: 376.89 g/mol
• Exact Mass: 376.02
• IUPAC Name: 6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: CC(C)(Oc1ccc(Cl)cc1)c1nn2c(-c3cccs3)nnc2s1
• InChI: InChI=1S/C16H13ClN4OS2/c1-16(2,22-11-7-5-10(17)6-8-11)14-20-21-13(12-4-3-9-23-12)18-19-15(21)24-14/h3-9H,1-2H3
• InChIKey: VSKZJJQCCGQSQJ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 52.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.89
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 11840590) is 6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(Oc1ccc(Cl)cc1)c1nn2c(-c3cccs3)nnc2s1.

What is the InChIKey of 6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is VSKZJJQCCGQSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4OS2/c1-16(2,22-11-7-5-10(17)6-8-11)14-20-21-13(12-4-3-9-23-12)18-19-15(21)24-14/h3-9H,1-2H3.

What are the key properties of 6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 376.89 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-chlorophenoxy)propan-2-yl]-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 11840590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).