Basic information
- CAS
59758-61-1- Standard SMILES
O=c1c(-c2ccccc2)nnc2sc(-c3cccc(Cl)c3)nn12- InChIKey
LBVBXJAZLBZHCG-UHFFFAOYSA-N- Molecular formula
- C16H9ClN4OS
- Average molar mass
- 340.8 g/mol
- Monoisotopic mass
- 340.0185598
Names & identifiers
- Preferred name
- 7-(3-chlorophenyl)-3-phenyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
- IUPAC
- 7-(3-chlorophenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
- English name
- 7-(3-chlorophenyl)-3-phenyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
- Molecular formula
- C16H9ClN4OS
- Molecular weight
- 340.79
Names & synonyms
59758-61-17-(3-chlorophenyl)-3-phenyl-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-oneNSC2969557-(3-chlorophenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-oneDTXSID10315738STK318507AKOS003379088NSC-296955AO-365/433685204H-[1,3,4]Thiadiazolo[2,3-c][1,2,4]triazin-4-one, 7-(3-chlorophenyl)-3-phenyl-
Database identifiers
- CAS
59758-61-1- PubChem CID
- 326205
- DTXSID
DTXSID10315738
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 82.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 597
Physicochemical properties
- Melting point
- 192 · 192-193 °C
- Boiling point
- 481.6 · 481.6±47.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- -2.53 · -2.53±0.40(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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