2,6-dimethoxy-4-{(E)-[(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)imino]methyl}phenyl acetate
Basic information
- CAS
430448-89-8- Standard SMILES
COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(OC)c1OC(C)=O- InChIKey
KNWGYKQWHSVXAE-RGVLZGJSSA-N- Molecular formula
- C19H18N4O4S
- Average molar mass
- 398.4 g/mol
- Monoisotopic mass
- 398.10487624
Names & identifiers
- Preferred name
- 2,6-dimethoxy-4-{(E)-[(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)imino]methyl}phenyl acetate
- IUPAC
- [2,6-dimethoxy-4-[(E)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
- English name
- 2,6-dimethoxy-4-{[(3-phenyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenyl acetate
- Molecular formula
- C19H18N4O4S
- Molecular weight
- 398.44
Names & synonyms
STL150049AKOS000996083AKOS0057501154-(((3-MERCAPTO-5-PH-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)-2,6-DIMETHOXYPHENYL ACETATE4-{[(3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2,6-dimethoxyphenyl acetate(E)-4-(((3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2,6-dimethoxyphenyl acetate2,6-dimethoxy-4-{(E)-[(3-phenyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)imino]methyl}phenyl acetate2,6-dimethoxy-4-{[(3-phenyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]methyl}phenyl acetate3H-1,2,4-Triazole-3-thione, 4-[[[4-(acetyloxy)-3,5-dimethoxyphenyl]methylene]amino]-2,4-dihydro-5-phenyl-
Database identifiers
- CAS
430448-89-8- PubChem CID
- 5350809
- EC Number
- 146-900-8
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 621
Physicochemical properties
- Boiling point
- 494.5 · 494.5±55.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 8.16 · 8.16±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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