Basic information
- Standard SMILES
CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2[N+](=O)[O-])cc1- InChIKey
ZOHKAKBURDXZIR-UHFFFAOYSA-N- Molecular formula
- C26H23F3N4O3
- Average molar mass
- 496.5 g/mol
- Monoisotopic mass
- 496.17222509
Names & identifiers
- Preferred name
- 5-n-Butyl-2,4-dihydro-4-[(2'-nitrobiphenyl-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-one
- IUPAC
- 5-butyl-4-[[4-(2-nitrophenyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
Names & synonyms
5-n-Butyl-2,4-dihydro-4-[(2'-nitrobiphenyl-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-oneSCHEMBL9142654
Database identifiers
- PubChem CID
- 10480946
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 81.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 807
Related reactions
2 records
Compound notes
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