Basic information
- Standard SMILES
COC(=O)SN1CC(=O)N(CC(F)(F)F)N=C1c1cc(Cl)cc(Cl)c1- InChIKey
QTFLVMYBJFVQSW-UHFFFAOYSA-N- Molecular formula
- C13H10Cl2F3N3O3S
- Average molar mass
- 416.2 g/mol
- Monoisotopic mass
- 414.9772022
Names & identifiers
- Preferred name
- 1-(2,2,2-Trifluoroethyl)-3-(3,5-dichlorophenyl)-4-(methoxycarbonylthio)-4,5-dihydro-1,2,4-triazin-6-one
- IUPAC
- methyl [3-(3,5-dichlorophenyl)-6-oxo-1-(2,2,2-trifluoroethyl)-5H-1,2,4-triazin-4-yl]sulfanylformate
Names & synonyms
1-(2,2,2-trifluoroethyl)-3-(3,5-dichlorophenyl)-4-(methoxycarbonylthio)-4,5-dihydro-1,2,4-triazin-6-oneSCHEMBL4219677
Database identifiers
- PubChem CID
- 57565155
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 87.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 554
Related reactions
2 records
Compound notes
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