2-[(4-methyl-5-{[4-(propan-2-yl)phenoxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
Basic information
- CAS
665016-43-3- Standard SMILES
CC(C)c1ccc(OCc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)cc1- InChIKey
NRGVOFBCRHTRMO-UHFFFAOYSA-N- Molecular formula
- C23H28N4O2S
- Average molar mass
- 424.6 g/mol
- Monoisotopic mass
- 424.19329732
Names & identifiers
- Preferred name
- 2-[(4-methyl-5-{[4-(propan-2-yl)phenoxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
- IUPAC
- 2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
- English name
- 2-({5-[(4-isopropylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1-phenylethyl)acetamide
- Molecular formula
- C23H28N4O2S
- Molecular weight
- 424.56
Names & synonyms
2-[(4-methyl-5-{[4-(propan-2-yl)phenoxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamideSTK139728AKOS0037730862-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamideAN-698/417606472-({5-[(4-isopropylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1-phenylethyl)acetamideAcetamide, 2-[[4-methyl-5-[[4-(1-methylethyl)phenoxy]methyl]-4H-1,2,4-triazol-3-yl]thio]-N-(1-phenylethyl)-
Database identifiers
- CAS
665016-43-3- PubChem CID
- 3653877
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 94.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 521
Physicochemical properties
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 13.51 · 13.51±0.46(Predicted)
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Compound notes
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