Basic information
- CAS
69929-15-3- Standard SMILES
CCN(CCC#N)c1ccc(N=Nc2nc(SCCC(=O)OC)ns2)cc1- InChIKey
GGYJFRFXNKBWKW-UHFFFAOYSA-N- Molecular formula
- C17H20N6O2S2
- Average molar mass
- 404.5 g/mol
- Monoisotopic mass
- 404.10891625
Names & identifiers
- Preferred name
- Propanoic acid, 3-[[5-[2-[4-[(2-cyanoethyl)ethylamino]phenyl]diazenyl]-1,2,4-thiadiazol-3-yl]thio]-, methyl ester
- IUPAC
- methyl 3-[[5-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-1,2,4-thiadiazol-3-yl]sulfanyl]propanoate
- English name
- methyl 3-[[5-[[4-[(2-cyanoethyl)ethylamino]phenyl]azo]-1,2,4-thiadiazol-3-yl]thio]propionate
- Molecular formula
- C17H20N6O2S2
- Molecular weight
- 404.51
Names & synonyms
EINECS 274-221-8Propanoic acid, 3-[[5-[[4-[(2-cyanoethyl)ethylamino]phenyl]azo]-1,2,4-thiadiazol-3-yl]thio]-, methyl esterDTXSID0072019Propanoic acid, 3-((5-((4-((2-cyanoethyl)ethylamino)phenyl)azo)-1,2,4-thiadiazol-3-yl)thio)-, methyl esterPropanoic acid, 3-((5-(2-(4-((2-cyanoethyl)ethylamino)phenyl)diazenyl)-1,2,4-thiadiazol-3-yl)thio)-, methyl esterPropanoic acid, 3-[[5-[2-[4-[(2-cyanoethyl)ethylamino]phenyl]diazenyl]-1,2,4-thiadiazol-3-yl]thio]-, methyl esterRefChem:869340DTXCID904660369929-15-3Methyl 3-((5-((4-((2-cyanoethyl)ethylamino)phenyl)azo)-1,2,4-thiadiazol-3-yl)thio)propionateGGYJFRFXNKBWKW-UHFFFAOYSA-NNS00036983
Show more names
methyl 3-[[5-[[4-[(2-cyanoethyl)ethylamino]phenyl]azo]-1,2,4-thiadiazol-3-yl]thio]propionatemethyl 3-[[5-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-1,2,4-thiadiazol-3-yl]sulfanyl]propanoate3-[[5-[[4-[(2-Cyanoethyl)ethylamino]phenyl]azo]-1,2,4-thiadiazol-3-yl]thio]propionic acid methyl ester
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 533
Physicochemical properties
- Boiling point
- 613.24 · 613.240±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.319 · 1.319±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.118 · 2.118±0.50(predicted)
- EPA Substance Registry System
- 3 · Propanoic acid, 3-[[5-[[4-[(2-cyanoethyl)ethylamino]phenyl]azo]-1,2,4-thiadiazol-3-yl]thio]-, methyl ester (69929-15-3)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Propanoic acid, 3-[[5-[[4-[(2-cyanoethyl)ethylamino]phenyl]azo]-1,2,4-thiadiazol-3-yl]thio]-, methyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanoic acid, 3-[[5-[2-[4-[(2-cyanoethyl)ethylamino]phenyl]diazenyl]-1,2,4-thiadiazol-3-yl]thio]-, methyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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