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

C19H12F4N6O — CID 146363650

IUPAC4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
SMILESCN1C(=O)N/C(=N\c2cc(C#N)ccc2F)N2C1=NCC2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H12F4N6O/c1-28-18-25-8-15(10-5-12(21)16(23)13(22)6-10)29(18)17(27-19(28)30)26-14-4-9(7-24)2-3-11(14)20/h2-6,15H,8H2,1H3,(H,26,27,30)
InChIKeyBBCRXGULRXHHDO-UHFFFAOYSA-N
MW416.34 g/mol
LogP3.17
Rot. Bonds2

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

4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile (PubChem CID 146363650) has the molecular formula C19H12F4N6O and a molecular weight of 416.34 g/mol. Its IUPAC name is 4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
PubChem CID146363650
Molecular FormulaC19H12F4N6O
Molecular Weight416.34 g/mol
Exact Mass416.10
IUPAC Name4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
SMILESCN1C(=O)N/C(=N\c2cc(C#N)ccc2F)N2C1=NCC2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H12F4N6O/c1-28-18-25-8-15(10-5-12(21)16(23)13(22)6-10)29(18)17(27-19(28)30)26-14-4-9(7-24)2-3-11(14)20/h2-6,15H,8H2,1H3,(H,26,27,30)
InChIKeyBBCRXGULRXHHDO-UHFFFAOYSA-N
XLogP3.17
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile?
The IUPAC name of 4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile (CID 146363650) is 4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile is CN1C(=O)N/C(=N\c2cc(C#N)ccc2F)N2C1=NCC2c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile?
The InChIKey is BBCRXGULRXHHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N6O/c1-28-18-25-8-15(10-5-12(21)16(23)13(22)6-10)29(18)17(27-19(28)30)26-14-4-9(7-24)2-3-11(14)20/h2-6,15H,8H2,1H3,(H,26,27,30).
What are the key properties of 4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile?
4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile has a molecular weight of 416.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile is sourced from PubChem (CID 146363650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).