2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
Basic information
- CAS
626204-51-1- Standard SMILES
Cn1c(Cc2ccccc2)nnc1SCC(=O)NCCc1ccccc1- InChIKey
WZQWPQJKZKHXEN-UHFFFAOYSA-N- Molecular formula
- C20H22N4OS
- Average molar mass
- 366.5 g/mol
- Monoisotopic mass
- 366.15143251
Names & identifiers
- Preferred name
- 2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
- IUPAC
- 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
- English name
- 2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
- Molecular formula
- C20H22N4OS
- Molecular weight
- 366.48
Names & synonyms
MLS000856057CHEMBL1430176HMS2693H18STK114630AKOS000649687SMR000286502SR-01000362756SR-01000362756-12-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamideAcetamide, 2-[[4-methyl-5-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]-N-(2-phenylethyl)-
Database identifiers
- CAS
626204-51-1- PubChem CID
- 1021236
- ChEMBL
CHEMBL1430176
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 85.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 424
Experimental & physicochemical properties
Solubility>55 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 14.09 · 14.09±0.46(Predicted)
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Compound notes
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