3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one

C12H16N6OS — CID 114355770

About 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one

3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one (PubChem CID 114355770) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one
• PubChem CID: 114355770
• Molecular Formula: C12H16N6OS
• Molecular Weight: 292.37 g/mol
• Exact Mass: 292.11
• IUPAC Name: 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one
• SMILES: O=C1NCCNC1Cc1nn2c(C3CCC3)nnc2s1
• InChI: InChI=1S/C12H16N6OS/c19-11-8(13-4-5-14-11)6-9-17-18-10(7-2-1-3-7)15-16-12(18)20-9/h7-8,13H,1-6H2,(H,14,19)
• InChIKey: AUMYGWDRJKKEMI-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.37
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one?

The IUPAC name of 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one (CID 114355770) is 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one.

What is the SMILES notation for 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one?

The canonical SMILES for 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one is O=C1NCCNC1Cc1nn2c(C3CCC3)nnc2s1.

What is the InChIKey of 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one?

The InChIKey is AUMYGWDRJKKEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c19-11-8(13-4-5-14-11)6-9-17-18-10(7-2-1-3-7)15-16-12(18)20-9/h7-8,13H,1-6H2,(H,14,19).

What are the key properties of 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one?

3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one has a molecular weight of 292.37 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]piperazin-2-one is sourced from PubChem (CID 114355770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).