Basic information
- CAS
4728-29-4- Standard SMILES
O=C(Nc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1)C(Cl)=C(Cl)Cl- InChIKey
WNSPOSBKCBSVMN-UHFFFAOYSA-N- Molecular formula
- C12H5Cl3F3N5O3S
- Average molar mass
- 462.6 g/mol
- Monoisotopic mass
- 460.913078
Names & identifiers
- Preferred name
- N1-(5-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-1H-1,2,4-triazol-3-yl)-2,3,3-trichloroacrylamide
- IUPAC
- 2,3,3-trichloro-N-[3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-yl]prop-2-enamide
Names & synonyms
N1-(5-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-1H-1,2,4-triazol-3-yl)-2,3,3-trichloroacrylamide243963-02-24728-29-4DTXSID804105022,3,3-Trichloro-N-(3-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-1H-1,2,4-triazol-5-yl)prop-2-enamide
Database identifiers
- CAS
4728-29-4- PubChem CID
- 5214536
- DTXSID
DTXSID80410502
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 617
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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