Basic information
- Standard SMILES
CC(Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)N=C=O- InChIKey
MZGUYSJIXOCFPD-UHFFFAOYSA-N- Molecular formula
- C19H15F3N4O2
- Average molar mass
- 388.3 g/mol
Names & identifiers
- Preferred name
- 3-(4-(2-isocyanatopropyl)phenyl)-1-(4-(trifluoromethoxy)phenyl)-1H-1,2,4-triazole
- IUPAC
- 3-[4-(2-isocyanatopropyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
Names & synonyms
3-(4-(2-isocyanatopropyl)phenyl)-1-(4-(trifluoromethoxy)phenyl)-1H-1,2,4-triazoleSCHEMBL16029992
Database identifiers
- PubChem CID
- 90404098
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 69.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 540
Related reactions
6 records
Compound notes
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