4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile

C21H19F3N6O — CID 139421240

IUPAC4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
SMILESCc1ccc(C#N)cc1/N=C1\NC(=O)N(C)C2=NCC(C3=CC(C)(F)C(F)C(F)=C3)N21
InChIInChI=1S/C21H19F3N6O/c1-11-4-5-12(9-25)6-15(11)27-18-28-20(31)29(3)19-26-10-16(30(18)19)13-7-14(22)17(23)21(2,24)8-13/h4-8,16-17H,10H2,1-3H3,(H,27,28,31)
InChIKeyUDKIMXBSQUOMJU-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.41
Rot. Bonds2

About 4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile

4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile (PubChem CID 139421240) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
PubChem CID139421240
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
SMILESCc1ccc(C#N)cc1/N=C1\NC(=O)N(C)C2=NCC(C3=CC(C)(F)C(F)C(F)=C3)N21
InChIInChI=1S/C21H19F3N6O/c1-11-4-5-12(9-25)6-15(11)27-18-28-20(31)29(3)19-26-10-16(30(18)19)13-7-14(22)17(23)21(2,24)8-13/h4-8,16-17H,10H2,1-3H3,(H,27,28,31)
InChIKeyUDKIMXBSQUOMJU-UHFFFAOYSA-N
XLogP3.41
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-6-(4-fluorophenyl)-4-(2,4,5-trimethylphenyl)imino-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421638
4-Methyl-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 142331787
3-Methyl-4-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
CID 146363647
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
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
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
3-Fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
CID 153448846
2-Fluoro-4-methyl-5-[[1-methyl-2-oxo-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile
CID 153448853
6-Benzyl-4-(2,5-dimethylphenyl)imino-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421404
4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689447
4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689923
4-[N-cyano-N'-(2,5-difluorophenyl)carbamimidoyl]-N-(3-cyanophenyl)-2-propylpiperazine-1-carboxamide
CID 59689989

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile?
The IUPAC name of 4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile (CID 139421240) is 4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile.
What is the SMILES notation for 4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile?
The canonical SMILES for 4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile is Cc1ccc(C#N)cc1/N=C1\NC(=O)N(C)C2=NCC(C3=CC(C)(F)C(F)C(F)=C3)N21.
What is the InChIKey of 4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile?
The InChIKey is UDKIMXBSQUOMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-11-4-5-12(9-25)6-15(11)27-18-28-20(31)29(3)19-26-10-16(30(18)19)13-7-14(22)17(23)21(2,24)8-13/h4-8,16-17H,10H2,1-3H3,(H,27,28,31).
What are the key properties of 4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile?
4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile has a molecular weight of 428.42 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[1-methyl-2-oxo-6-(3,4,5-trifluoro-3-methylcyclohexa-1,5-dien-1-yl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-4-ylidene]amino]benzonitrile is sourced from PubChem (CID 139421240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).