Basic information
- CAS
68979-78-2- Standard SMILES
O=C(O)CCc1nc(-c2cccc(Br)c2)n[nH]1- InChIKey
CCCSLSIMTKVIME-UHFFFAOYSA-N- Molecular formula
- C11H10BrN3O2
- Average molar mass
- 296.12 g/mol
- Monoisotopic mass
- 294.99564
Names & identifiers
- Preferred name
- 3-[3-(3-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
- IUPAC
- 3-[3-(3-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
Names & synonyms
68979-78-2NSC1990003-[3-(3-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acidCHEMBL3278687DTXSID10307956NSC-199000DS-0047293-[5-(3-bromophenyl)-2H-1,2,4-triazol-3-yl]propanoic acid
Database identifiers
- CAS
68979-78-2- PubChem CID
- 304604
- DTXSID
DTXSID10307956- ChEMBL
CHEMBL3278687
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 277
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…