3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one

C16H20F3N5O — CID 83272602

About 3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one

3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one (PubChem CID 83272602) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one
• PubChem CID: 83272602
• Molecular Formula: C16H20F3N5O
• Molecular Weight: 355.36 g/mol
• Exact Mass: 355.16
• IUPAC Name: 3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1CCN(c2nnc3ccc(C(F)(F)F)cn23)CC1
• InChI: InChI=1S/C16H20F3N5O/c1-11(2)9-14(25)22-5-7-23(8-6-22)15-21-20-13-4-3-12(10-24(13)15)16(17,18)19/h3-4,10-11H,5-9H2,1-2H3
• InChIKey: SXYRBMRDSISJLJ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 53.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.36
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one (CID 83272602) is 3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(c2nnc3ccc(C(F)(F)F)cn23)CC1.

What is the InChIKey of 3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one?

The InChIKey is SXYRBMRDSISJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-11(2)9-14(25)22-5-7-23(8-6-22)15-21-20-13-4-3-12(10-24(13)15)16(17,18)19/h3-4,10-11H,5-9H2,1-2H3.

What are the key properties of 3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one?

3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one has a molecular weight of 355.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[4-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 83272602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).