6-[3-(4-Bromoanilino)prop-2-enoyl]-2-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazine-3,5-dione
Basic information
- CAS
477845-37-7- Standard SMILES
Cc1cc(C)cc(-n2nc(C(=O)C=CNc3ccc(Br)cc3)c(=O)n(C)c2=O)c1- InChIKey
XREPQURDZCKGNJ-UHFFFAOYSA-N- Molecular formula
- C21H19BrN4O3
- Average molar mass
- 455.3 g/mol
Names & identifiers
- Preferred name
- 6-[3-(4-Bromoanilino)prop-2-enoyl]-2-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazine-3,5-dione
- IUPAC
- 6-[3-(4-bromoanilino)prop-2-enoyl]-2-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazine-3,5-dione
- English name
- 6-[3-(4-Bromoanilino)acryloyl]-2-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazine-3,5(2H,4H)-dione
- Molecular formula
- C21H19BrN4O3
- Molecular weight
- 455.3
Names & synonyms
6-[3-(4-Bromoanilino)acryloyl]-2-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazine-3,5(2H,4H)-dione1,2,4-Triazine-3,5(2H,4H)-dione, 6-[3-[(4-bromophenyl)amino]-1-oxo-2-propen-1-yl]-2-(3,5-dimethylphenyl)-4-methyl-6-[(2E)-3-[(4-bromophenyl)amino]prop-2-enoyl]-2-(3,5-dimethylphenyl)-4-methyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
Database identifiers
- CAS
477845-37-7
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 705
Physicochemical properties
- Boiling point
- 570.138 · 570.138±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.433 · 1.433±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.306 · -0.306±0.70(predicted)
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