1-(4-Bromophenyl)-1,3a,4,5,6,6a-hexahydropyrrolo(3,4-d)(1,2,3)triazole
Basic information
- CAS
17843-23-1- Standard SMILES
Brc1ccc(N2N=NC3CNCC32)cc1- InChIKey
LHYBYSNOOCQPSP-UHFFFAOYSA-N- Molecular formula
- C10H11BrN4
- Average molar mass
- 267.13 g/mol
- Monoisotopic mass
- 266.01671
Names & identifiers
- Preferred name
- 1-(4-Bromophenyl)-1,3a,4,5,6,6a-hexahydropyrrolo(3,4-d)(1,2,3)triazole
- IUPAC
- 3-(4-bromophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]triazole
Names & synonyms
17843-23-1NSC168871NSC 1688711-(4-Bromophenyl)-1,3a,4,5,6,6a-hexahydropyrrolo(3,4-d)(1,2,3)triazole1-(4-Bromophenyl)-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-d][1,2,3]triazole3-(4-bromophenyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]triazoleDTXSID40939082NSC-168871
Database identifiers
- CAS
17843-23-1- PubChem CID
- 297622
- DTXSID
DTXSID40939082
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 40 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 262
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Compound notes
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