1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one

C17H20F3N5O3 — CID 91957007

About 1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one

1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one (PubChem CID 91957007) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one
• PubChem CID: 91957007
• Molecular Formula: C17H20F3N5O3
• Molecular Weight: 399.37 g/mol
• Exact Mass: 399.15
• IUPAC Name: 1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one
• SMILES: COCCCn1cccc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2C)c1=O
• InChI: InChI=1S/C17H20F3N5O3/c1-11-13-21-22-16(17(18,19)20)25(13)9-8-24(11)15(27)12-5-3-6-23(14(12)26)7-4-10-28-2/h3,5-6,11H,4,7-10H2,1-2H3
• InChIKey: YSKAGDHMDDMWCD-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 82.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.37
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one?

The IUPAC name of 1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one (CID 91957007) is 1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one.

What is the SMILES notation for 1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one?

The canonical SMILES for 1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one is COCCCn1cccc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2C)c1=O.

What is the InChIKey of 1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one?

The InChIKey is YSKAGDHMDDMWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3/c1-11-13-21-22-16(17(18,19)20)25(13)9-8-24(11)15(27)12-5-3-6-23(14(12)26)7-4-10-28-2/h3,5-6,11H,4,7-10H2,1-2H3.

What are the key properties of 1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one?

1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one has a molecular weight of 399.37 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxypropyl)-3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one is sourced from PubChem (CID 91957007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).