1-(4-Methoxyphenyl)-2-{[4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethanone
Basic information
- CAS
681226-49-3- Standard SMILES
COc1ccc(C(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(OC)cc2)cc1- InChIKey
XVDDHZODZDRTJB-UHFFFAOYSA-N- Molecular formula
- C25H23N3O3S
- Average molar mass
- 445.5 g/mol
- Monoisotopic mass
- 445.14601278
Names & identifiers
- Preferred name
- 1-(4-Methoxyphenyl)-2-{[4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethanone
- IUPAC
- 1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
- English name
- 1-(4-Methoxyphenyl)-2-{[4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
- Molecular formula
- C25H23N3O3S
- Molecular weight
- 445.54
Names & synonyms
AKOS0244047531-(4-METHOXYPHENYL)-2-{[4-(4-METHOXYPHENYL)-5-(4-METHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}ETHANONEEthanone, 1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-
Database identifiers
- CAS
681226-49-3- PubChem CID
- 978808
- EC Number
- 121-042-7
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 91.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 585
Physicochemical properties
- Boiling point
- 668.742 · 668.742±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.227 · 1.227±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 0.922 · 0.922±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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