5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C16H20N4OS2 — CID 91821086

About 5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 91821086) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 91821086
• Molecular Formula: C16H20N4OS2
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.11
• IUPAC Name: 5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1nc2sc(C(c3ccsc3)N3CCCCCC3)c(O)n2n1
• InChI: InChI=1S/C16H20N4OS2/c1-11-17-16-20(18-11)15(21)14(23-16)13(12-6-9-22-10-12)19-7-4-2-3-5-8-19/h6,9-10,13,21H,2-5,7-8H2,1H3
• InChIKey: PIYXSTGGPOYAIL-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 53.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.50
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 91821086) is 5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccsc3)N3CCCCCC3)c(O)n2n1.

What is the InChIKey of 5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is PIYXSTGGPOYAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-11-17-16-20(18-11)15(21)14(23-16)13(12-6-9-22-10-12)19-7-4-2-3-5-8-19/h6,9-10,13,21H,2-5,7-8H2,1H3.

What are the key properties of 5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 348.50 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[azepan-1-yl(thiophen-3-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 91821086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).