N-(4-Bromobenzylidene)-3,5-dimethyl-4H-1,2,4-triazol-4-amine
Basic information
- CAS
304907-76-4- Standard SMILES
Cc1nnc(C)n1/N=C/c1ccc(Br)cc1- InChIKey
RSRQMLJQQXUGCT-NTUHNPAUSA-N- Molecular formula
- C11H11BrN4
- Average molar mass
- 279.14 g/mol
- Monoisotopic mass
- 278.01671
Names & identifiers
- Preferred name
- N-(4-Bromobenzylidene)-3,5-dimethyl-4H-1,2,4-triazol-4-amine
- IUPAC
- (E)-1-(4-bromophenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
- English name
- N-(4-Bromobenzylidene)-3,5-dimethyl-4H-1,2,4-triazol-4-amine
- Molecular formula
- C11H11BrN4
- Molecular weight
- 279.14
Names & synonyms
N-(4-BROMOBENZYLIDENE)-3,5-DIMETHYL-4H-1,2,4-TRIAZOL-4-AMINEAKOS024319854BIM-0004887.P001ST50420750SR-01000195601SR-01000195601-14-[(1E)-2-(4-bromophenyl)-1-azavinyl]-3,5-dimethyl-1,2,4-triazole4H-1,2,4-Triazol-4-amine, N-[(4-bromophenyl)methylene]-3,5-dimethyl-
Database identifiers
- CAS
304907-76-4- PubChem CID
- 5337541
- EC Number
- 138-094-1
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Boiling point
- 425.103 · 425.103±47.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.481 · 1.481±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.307 · 4.307±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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