2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one

C19H10F3N5O2 — CID 171806826

About 2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one

2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one (PubChem CID 171806826) has the molecular formula C19H10F3N5O2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 171806826
• Molecular Formula: C19H10F3N5O2
• Molecular Weight: 397.32 g/mol
• Exact Mass: 397.08
• IUPAC Name: 2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one
• SMILES: C#CCOc1nn2c(-c3cc(F)c(F)c(F)c3)c(-c3ccccn3)nc2c(=O)[nH]1
• InChI: InChI=1S/C19H10F3N5O2/c1-2-7-29-19-25-18(28)17-24-15(13-5-3-4-6-23-13)16(27(17)26-19)10-8-11(20)14(22)12(21)9-10/h1,3-6,8-9H,7H2,(H,25,26,28)
• InChIKey: UCLAVUXHPMYQJV-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.32
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one (CID 171806826) is 2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one is C#CCOc1nn2c(-c3cc(F)c(F)c(F)c3)c(-c3ccccn3)nc2c(=O)[nH]1.

What is the InChIKey of 2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is UCLAVUXHPMYQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N5O2/c1-2-7-29-19-25-18(28)17-24-15(13-5-3-4-6-23-13)16(27(17)26-19)10-8-11(20)14(22)12(21)9-10/h1,3-6,8-9H,7H2,(H,25,26,28).

What are the key properties of 2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one?

2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 397.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-prop-2-ynoxy-6-pyridin-2-yl-7-(3,4,5-trifluorophenyl)-3H-imidazo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 171806826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).