3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile

C21H17F3N6O2 — CID 146363998

About 3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile

3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile (PubChem CID 146363998) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile
• PubChem CID: 146363998
• Molecular Formula: C21H17F3N6O2
• Molecular Weight: 442.40 g/mol
• Exact Mass: 442.14
• IUPAC Name: 3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile
• SMILES: Cc1ccc(C#N)cc1/N=C1\NC(=O)N(CCO)C2=NCC(c3cc(F)c(F)c(F)c3)N21
• InChI: InChI=1S/C21H17F3N6O2/c1-11-2-3-12(9-25)6-16(11)27-19-28-21(32)29(4-5-31)20-26-10-17(30(19)20)13-7-14(22)18(24)15(23)8-13/h2-3,6-8,17,31H,4-5,10H2,1H3,(H,27,28,32)
• InChIKey: DONRUYAVLBBFOQ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.40
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile?

The IUPAC name of 3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile (CID 146363998) is 3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile.

What is the SMILES notation for 3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile?

The canonical SMILES for 3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1/N=C1\NC(=O)N(CCO)C2=NCC(c3cc(F)c(F)c(F)c3)N21.

What is the InChIKey of 3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile?

The InChIKey is DONRUYAVLBBFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-11-2-3-12(9-25)6-16(11)27-19-28-21(32)29(4-5-31)20-26-10-17(30(19)20)13-7-14(22)18(24)15(23)8-13/h2-3,6-8,17,31H,4-5,10H2,1H3,(H,27,28,32).

What are the key properties of 3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile?

3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile has a molecular weight of 442.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2-hydroxyethyl)-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile is sourced from PubChem (CID 146363998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).