3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanoic acid

C13H17F3N4O3 — CID 120515775

About 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanoic acid

3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanoic acid (PubChem CID 120515775) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanoic acid.

Molecular Properties

• Compound Name: 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanoic acid
• PubChem CID: 120515775
• Molecular Formula: C13H17F3N4O3
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.13
• IUPAC Name: 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanoic acid
• SMILES: CC(C)(CC(=O)O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C13H17F3N4O3/c1-12(2,6-10(22)23)5-9(21)19-3-4-20-8(7-19)17-18-11(20)13(14,15)16/h3-7H2,1-2H3,(H,22,23)
• InChIKey: RYAPIDJMQMLBEB-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.30
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanoic acid (CID 120515775) is 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanoic acid.

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

The canonical SMILES for 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.

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

The InChIKey is RYAPIDJMQMLBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-12(2,6-10(22)23)5-9(21)19-3-4-20-8(7-19)17-18-11(20)13(14,15)16/h3-7H2,1-2H3,(H,22,23).

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

3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanoic acid has a molecular weight of 334.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-5-oxo-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentanoic acid is sourced from PubChem (CID 120515775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).