4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

C19H16F3N5O — CID 146364023

IUPAC4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCN1C(=O)N/C(=N\Cc2ccccc2)N2C1=NCC2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H16F3N5O/c1-26-18-24-10-15(12-7-13(20)16(22)14(21)8-12)27(18)17(25-19(26)28)23-9-11-5-3-2-4-6-11/h2-8,15H,9-10H2,1H3,(H,23,25,28)
InChIKeyIIKHUDONLSKHKE-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.03
Rot. Bonds3

About 4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 146364023) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is 4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID146364023
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCN1C(=O)N/C(=N\Cc2ccccc2)N2C1=NCC2c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H16F3N5O/c1-26-18-24-10-15(12-7-13(20)16(22)14(21)8-12)27(18)17(25-19(26)28)23-9-11-5-3-2-4-6-11/h2-8,15H,9-10H2,1H3,(H,23,25,28)
InChIKeyIIKHUDONLSKHKE-UHFFFAOYSA-N
XLogP3.03
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
2-[2-[[1-[(4-Methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677472
4-Ethylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
CID 136728217
4-[(3-Fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421242
4-[(4-Fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421326
4-[(2-Fluorophenyl)methylimino]-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
CID 139421352
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
(5S)-1-[2-(3-fluorophenyl)ethyl]-5-phenyl-4,5-dihydroimidazol-2-amine
CID 16682615
4-(4-Fluorophenyl)-6-propylimino-1,3,5-triazinan-2-one
CID 137129944
1-(2-(5-Benzyl-1-(4-fluorobenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950301
1-Cyclohexyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 18578170
methyl N-(1-benzyl-4-phenyl-4,5-dihydroimidazol-2-yl)carbamate
CID 44371674

Frequently Asked Questions

What is the IUPAC name of 4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 146364023) is 4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is CN1C(=O)N/C(=N\Cc2ccccc2)N2C1=NCC2c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is IIKHUDONLSKHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O/c1-26-18-24-10-15(12-7-13(20)16(22)14(21)8-12)27(18)17(25-19(26)28)23-9-11-5-3-2-4-6-11/h2-8,15H,9-10H2,1H3,(H,23,25,28).
What are the key properties of 4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 387.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylimino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 146364023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).