2-(4-Chlorophenyl)(1,2,4)triazolo(5,1-a)isoquinoline
Basic information
- CAS
66535-86-2- Standard SMILES
Clc1ccc(-c2nc3c4ccccc4ccn3n2)cc1- InChIKey
DGWUVKLBXCWNTA-UHFFFAOYSA-N- Molecular formula
- C16H10ClN3
- Average molar mass
- 279.72 g/mol
- Monoisotopic mass
- 279.056325
Overview
Lotrifen is a small molecule drug. Lotrifen has a monoisotopic molecular weight of 279.06 Da.
Names & identifiers
- Preferred name
- 2-(4-Chlorophenyl)(1,2,4)triazolo(5,1-a)isoquinoline
- IUPAC
- 2-(4-chlorophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline
- English name
- lotrifen
- Molecular formula
- C16H10ClN3
- Molecular weight
- 279.72
Names & synonyms
Lotrifen66535-86-22-(4-chlorophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline2-(p-Chlorophenyl)-s-triazolo(5,1-a)isoquinolineK6J75G277H2-(4-Chlorophenyl)-(1,2,4)triazolo(5,1-a)isoquinolineL-127172-(4-chlorophenyl)[1,2,4]triazolo[5,1-a]isoquinoline2-(4-Chlorophenyl)(1,2,4)triazolo(5,1-a)isoquinolineRefChem:909321DL717266-394-3
Show more names
DL-7171TDL 717-IT
CanocentaPrivaprolLotrifen [INN]LotrifeneLotrifeno(1,2,4)Triazolo(5,1-a)isoquinoline, 2-(4-chlorophenyl)-[1,2,4]Triazolo[5,1-a]isoquinoline, 2-(4-chlorophenyl)-DL 717-IT;L-12717
Database identifiers
- CAS
66535-86-2- PubChem CID
- 68866
- DTXSID
DTXSID6073603- ChEMBL
CHEMBL94113- UNII
- K6J75G277H
- EC Number
- 266-394-3
- Nikkaji
- J82.337F
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 30.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 343
Physicochemical properties
- Melting point
- 238 · 238-240°
- Boiling point
- 430.9 °C · 430.9°C (rough estimate)
- Density
- 1.2205 · 1.2205 (rough estimate)
- refractive index
- 1.601 · 1.6010 (estimate)
- pka
- 1.75 · 1.75±0.30(Predicted)
- FDA UNII
- 6 J75G277H · K6J75G277H
- EPA Substance Registry System
- 1 · [1,2,4]Triazolo[5,1-a]isoquinoline, 2-(4-chlorophenyl)- (66535-86-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
ATC CodeQG - Genito urinary system and sex hormones
Applications
UsesLotrifen is used in the topological virtual screening to find new anticonvulsant drugs from chem. diversity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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