ethyl 2-(1H-1,2,4-triazol-3-ylsulfanyl)acetate
Basic information
- CAS
307545-28-4- Standard SMILES
CCOC(=O)CSc1ncn[nH]1- InChIKey
KWRBZESLGXYFOV-UHFFFAOYSA-N- Molecular formula
- C6H9N3O2S
- Average molar mass
- 187.22 g/mol
- Monoisotopic mass
- 187.04154771
Names & identifiers
- Preferred name
- ethyl 2-(1H-1,2,4-triazol-3-ylsulfanyl)acetate
- IUPAC
- ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
- English name
- Ethyl 2-(1H-1,2,4-triazol-3-ylsulfanyl)acetate
- Molecular formula
- C6H9N3O2S
- Molecular weight
- 187.22
Names & synonyms
307545-28-4ethyl 2-(1H-1,2,4-triazol-3-ylsulfanyl)acetateethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetateMFCD01568303Ethyl [(4H-1,2,4-triazol-3-yl)sulfanyl]acetateethyl (1H-1,2,4-triazol-5-ylsulfanyl)acetateChemDiv1_007082SCHEMBL4678155SCHEMBL10455973SCHEMBL10456119HMS607B20DTXSID301265224
Show more names
Acetic acid, 2-(1H-1,2,4-triazol-5-ylthio)-, ethyl ester
STK323837AKOS000563244AKOS001638478AKOS0242991261N-566SST45155726ethyl (1H-1,2,4-triazol-3-ylsulfanyl)acetateEthyl 2-(1H-1,2,4-triazol-5-ylthio)acetate
Database identifiers
- CAS
307545-28-4- PubChem CID
- 799674
- DTXSID
DTXSID301265224
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 93.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 156
Physicochemical properties
- Melting point
- 55 · 55-57 °C(Solv: hexane (110-54-3); benzene (71-43-2))
- Boiling point
- 350.9 · 350.9±44.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 8 · 8+-.0.20(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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