Basic information
- Standard SMILES
CC(C)(C)OC(=O)n1cnnc1-c1ccc(Br)cc1- InChIKey
HXSQNFNIQIIXIC-UHFFFAOYSA-N- Molecular formula
- C13H14BrN3O2
- Average molar mass
- 324.17 g/mol
Names & identifiers
- Preferred name
- tert-butyl 3-(4-bromophenyl)-4H-1,2,4-triazole-4-carboxylate
- IUPAC
- tert-butyl 3-(4-bromophenyl)-1,2,4-triazole-4-carboxylate
Names & synonyms
SCHEMBL3509468HXSQNFNIQIIXIC-UHFFFAOYSA-Ntert-butyl 3-(4-bromophenyl)-4H-1,2,4-triazole-4-carboxylate
Database identifiers
- PubChem CID
- 68670520
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 57 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 324
Related reactions
2 records
Compound notes
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