Basic information
- Standard SMILES
O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2c(F)cc(Br)cc2F)C1- InChIKey
PPXCBJVDOHZBSQ-VIFPVBQESA-N- Molecular formula
- C17H17BrF2N4O2
- Average molar mass
- 427.2 g/mol
Names & identifiers
- Preferred name
- 4-(4-bromo-2,6-difluorophenyl)-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 4-(4-bromo-2,6-difluorophenyl)-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
Names & synonyms
SCHEMBL14151572PPXCBJVDOHZBSQ-VIFPVBQESA-N4-(4-bromo-2,6-difluorophenyl)-5-{[(3S)-1-(cyclopropylcarbonyl)-3-pyrrolidinyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
Database identifiers
- PubChem CID
- 71087239
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 618
Related reactions
2 records
Compound notes
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