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

C20H16F2N6O — CID 146363993

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

3-[[6-(3,5-difluorophenyl)-1-methyl-2-oxo-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile (PubChem CID 146363993) has the molecular formula C20H16F2N6O and a molecular weight of 394.39 g/mol. Its IUPAC name is 3-[[6-(3,5-difluorophenyl)-1-methyl-2-oxo-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[[6-(3,5-difluorophenyl)-1-methyl-2-oxo-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile
• PubChem CID: 146363993
• Molecular Formula: C20H16F2N6O
• Molecular Weight: 394.39 g/mol
• Exact Mass: 394.14
• IUPAC Name: 3-[[6-(3,5-difluorophenyl)-1-methyl-2-oxo-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(C)C2=NCC(c3cc(F)cc(F)c3)N21
• InChI: InChI=1S/C20H16F2N6O/c1-11-3-4-12(9-23)5-16(11)25-18-26-20(29)27(2)19-24-10-17(28(18)19)13-6-14(21)8-15(22)7-13/h3-8,17H,10H2,1-2H3,(H,25,26,29)
• InChIKey: RQLGKEZIRRXXAQ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.39
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[6-(3,5-difluorophenyl)-1-methyl-2-oxo-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile (CID 146363993) is 3-[[6-(3,5-difluorophenyl)-1-methyl-2-oxo-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile.

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

The canonical SMILES for 3-[[6-(3,5-difluorophenyl)-1-methyl-2-oxo-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(C)C2=NCC(c3cc(F)cc(F)c3)N21.

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

The InChIKey is RQLGKEZIRRXXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O/c1-11-3-4-12(9-23)5-16(11)25-18-26-20(29)27(2)19-24-10-17(28(18)19)13-6-14(21)8-15(22)7-13/h3-8,17H,10H2,1-2H3,(H,25,26,29).

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

3-[[6-(3,5-difluorophenyl)-1-methyl-2-oxo-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile has a molecular weight of 394.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(3,5-difluorophenyl)-1-methyl-2-oxo-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]-4-methylbenzonitrile is sourced from PubChem (CID 146363993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).