2-{[5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
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Basic information
- CAS
665017-30-1- Standard SMILES
Cn1c(SCC(N)=O)nnc1-c1ccccc1Cl- InChIKey
NELQGLGTEGSJDL-UHFFFAOYSA-N- Molecular formula
- C11H11ClN4OS
- Average molar mass
- 282.75 g/mol
- Monoisotopic mass
- 282.0342099
Names & identifiers
- Preferred name
- 2-{[5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
- IUPAC
- 2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
- English name
- 2-{[5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
- Molecular formula
- C11H11ClN4OS
- Molecular weight
- 282.75
Names & synonyms
2-{[5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamideSTK1398352-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamideAKOS003898280AN-698/41886677Acetamide, 2-[[5-(2-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]-
Database identifiers
- CAS
665017-30-1- PubChem CID
- 1229456
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 307
Physicochemical properties
- Boiling point
- 551.1 · 551.1±60.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 15.09 · 15.09±0.40(Predicted)
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Compound notes
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