Basic information
- CAS
720667-77-6- Standard SMILES
CC(C)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1- InChIKey
DXUNVMRJURRPCX-UHFFFAOYSA-N- Molecular formula
- C25H23ClN4OS
- Average molar mass
- 463 g/mol
- Monoisotopic mass
- 462.1281102
Names & identifiers
- Preferred name
- 2-{[5-(3-Chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(4-isopropylphenyl)acetamide
- IUPAC
- 2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
- English name
- 2-{[5-(3-Chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-isopropylphenyl)acetamide
- Molecular formula
- C25H23ClN4OS
- Molecular weight
- 463
Names & synonyms
AKOS024282354ST0558372-[5-(3-chlorophenyl)-4-phenyl(1,2,4-triazol-3-ylthio)]-N-[4-(methylethyl)phen yl]acetamide2-{[5-(3-CHLOROPHENYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}-N-(4-ISOPROPYLPHENYL)ACETAMIDEAcetamide, 2-[[5-(3-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-[4-(1-methylethyl)phenyl]-
Database identifiers
- CAS
720667-77-6- PubChem CID
- 3710285
- EC Number
- 132-675-3
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 85.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 594
Physicochemical properties
- Density
- 1.269 · 1.269±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.861 · 12.861±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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