2-[(4-allyl-5-{[(4-chlorobenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
Basic information
- CAS
723299-16-9- Standard SMILES
C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)NCc1ccccc1- InChIKey
ICFPGIZHCTVQMV-UHFFFAOYSA-N- Molecular formula
- C22H23ClN4OS2
- Average molar mass
- 459 g/mol
- Monoisotopic mass
- 458.1001814
Names & identifiers
- Preferred name
- 2-[(4-allyl-5-{[(4-chlorobenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
- IUPAC
- N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
- English name
- 2-[(4-allyl-5-{[(4-chlorobenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
- Molecular formula
- C22H23ClN4OS2
- Molecular weight
- 459.02722
Names & synonyms
MLS000537622SMR0001610072-[(4-allyl-5-{[(4-chlorobenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamideCHEMBL1581003HMS2170H13HMS3309A21N-benzyl-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamideAN-698/42587005SR-01000674790SR-01000674790-2
Database identifiers
- CAS
723299-16-9- PubChem CID
- 1022011
- ChEMBL
CHEMBL1581003
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 527
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Compound notes
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