Basic information
- CAS
326014-44-2- Standard SMILES
Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1- InChIKey
LURPBGHCJBTAOF-UHFFFAOYSA-N- Molecular formula
- C23H20N4OS
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.13578245
Names & identifiers
- Preferred name
- 2-((4,5-Diphenyl-4H-1,2,4-triazol-3-YL)thio)-N-(2-methylphenyl)acetamide
- IUPAC
- 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
- English name
- 2-((4,5-Diphenyl-4H-1,2,4-triazol-3-yl)thio)-N-(2-methylphenyl)acetamide
- Molecular formula
- C23H20N4OS
- Molecular weight
- 400.5
Names & synonyms
MLS000565967CHEMBL1439338HMS2161K24HMS3316L21AKOS001061656SMR000153071Z192103202-((4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-(2-METHYLPHENYL)ACETAMIDEAcetamide, 2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-methylphenyl)-
Database identifiers
- CAS
326014-44-2- PubChem CID
- 978587
- ChEMBL
CHEMBL1439338- EC Number
- 120-350-9
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 85.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 521
Physicochemical properties
- Density
- 1.234 · 1.234±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.929 · 12.929±0.70(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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