1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone

C16H22F3N5O3 — CID 91956767

About 1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone

1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone (PubChem CID 91956767) has the molecular formula C16H22F3N5O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone
• PubChem CID: 91956767
• Molecular Formula: C16H22F3N5O3
• Molecular Weight: 389.38 g/mol
• Exact Mass: 389.17
• IUPAC Name: 1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone
• SMILES: O=C(COCC(=O)N1CCn2c(nnc2C(F)(F)F)C1)N1CCCCCC1
• InChI: InChI=1S/C16H22F3N5O3/c17-16(18,19)15-21-20-12-9-23(7-8-24(12)15)14(26)11-27-10-13(25)22-5-3-1-2-4-6-22/h1-11H2
• InChIKey: MERVBEMTMQPEAG-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.38
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone?

The IUPAC name of 1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone (CID 91956767) is 1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone.

What is the SMILES notation for 1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone?

The canonical SMILES for 1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone is O=C(COCC(=O)N1CCn2c(nnc2C(F)(F)F)C1)N1CCCCCC1.

What is the InChIKey of 1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone?

The InChIKey is MERVBEMTMQPEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O3/c17-16(18,19)15-21-20-12-9-23(7-8-24(12)15)14(26)11-27-10-13(25)22-5-3-1-2-4-6-22/h1-11H2.

What are the key properties of 1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone?

1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone has a molecular weight of 389.38 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-2-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethanone is sourced from PubChem (CID 91956767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).