3-phenyl-2-(4H-1,2,4-triazol-4-ylimino)-1,3-thiazolan-4-one
Basic information
- CAS
5181-23-7- Standard SMILES
O=C1CS/C(=N\n2cnnc2)N1c1ccccc1- InChIKey
UHNUBJCDTQZKAY-KAMYIIQDSA-N- Molecular formula
- C11H9N5OS
- Average molar mass
- 259.29 g/mol
- Monoisotopic mass
- 259.0527811
Names & identifiers
- Preferred name
- 3-phenyl-2-(4H-1,2,4-triazol-4-ylimino)-1,3-thiazolan-4-one
- IUPAC
- (2Z)-3-phenyl-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-one
- English name
- 3-Phenyl-2-(4H-1,2,4-triazol-4-ylimino)-1,3-thiazolan-4-one
- Molecular formula
- C11H9N5OS
- Molecular weight
- 259.29
Names & synonyms
5181-23-73-phenyl-2-(4H-1,2,4-triazol-4-ylimino)-1,3-thiazolan-4-one(2Z)-3-phenyl-2-[(4H-1,2,4-triazol-4-yl)imino]-1,3-thiazolidin-4-oneMFCD02570803(2Z)-3-phenyl-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-4-oneMLS000721519CHEMBL3208596DTXSID601331896AKOS005098811SMR0003358396R-0061(2Z)-3-phenyl-2-(1,2,4-triazol-4-ylimino)thiazolidin-4-one
Show more names
4-Thiazolidinone, 3-phenyl-2-(4H-1,2,4-triazol-4-ylimino)-(Z)-2-((4H-1,2,4-triazol-4-yl)imino)-3-phenylthiazolidin-4-one
Database identifiers
- CAS
5181-23-7- PubChem CID
- 9619306
- DTXSID
DTXSID601331896- ChEMBL
CHEMBL3208596
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 88.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 349
Experimental & physicochemical properties
Solubility26.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 265 °C · 265 °C
- Boiling point
- 449.4 · 449.4±28.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- 1.97 · 1.97±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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