2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
Basic information
- CAS
442522-86-3- Standard SMILES
CC1(C)CC(=O)C2=C(C1)N(c1ncn[nH]1)C(N)=C(C#N)C2c1ccc(Br)cc1- InChIKey
POEZGUUJJZQJAJ-UHFFFAOYSA-N- Molecular formula
- C20H19BrN6O
- Average molar mass
- 439.3 g/mol
- Monoisotopic mass
- 438.08037
Names & identifiers
- Preferred name
- 2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
- IUPAC
- 2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
- English name
- 2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C20H19BrN6O
- Molecular weight
- 439.31
Names & synonyms
2-AMINO-4-(4-BROMOPHENYL)-7,7-DIMETHYL-5-OXO-1-(1H-1,2,4-TRIAZOL-5-YL)-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILEOprea1_823375AKOS0244126922-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrileUNM000000628101AN-919/40736438SR-01000490383SR-01000490383-12-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile3-Quinolinecarbonitrile, 2-amino-4-(4-bromophenyl)-1,4,5,6,7,8-hexahydro-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-
Database identifiers
- CAS
442522-86-3- PubChem CID
- 3328348
- EC Number
- 133-254-7
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 786
Physicochemical properties
- Boiling point
- 676.1 · 676.1±65.0 °C(Predicted)
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- pka
- 9.9 · 9.90±0.20(Predicted)
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