2-{[4-(3-chlorophenyl)-5-(4-toluidinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
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Basic information
- CAS
338430-22-1- Standard SMILES
Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2-c2cccc(Cl)c2)cc1- InChIKey
NTXSDHJVZWTXOI-UHFFFAOYSA-N- Molecular formula
- C24H21ClN4OS
- Average molar mass
- 449 g/mol
- Monoisotopic mass
- 448.1124602
Names & identifiers
- Preferred name
- 2-{[4-(3-chlorophenyl)-5-(4-toluidinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
- IUPAC
- 2-[[4-(3-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
- English name
- 2-{[4-(3-chlorophenyl)-5-(4-toluidinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
- Molecular formula
- C24H21ClN4OS
- Molecular weight
- 448.96774
Names & synonyms
AKOS000798128ST50335349AG-690/407530902-(4-(3-chlorophenyl)-5-{[(4-methylphenyl)amino]methyl}(1,2,4-triazol-3-ylthio ))-1-phenylethan-1-one2-{[4-(3-chlorophenyl)-5-(4-toluidinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
Database identifiers
- CAS
338430-22-1- PubChem CID
- 3167458
Properties
Computed structural propertiesFilling in
- XLogP
- 5.8
- Topological polar surface area
- 85.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 568
Related reactions
0 records
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Compound notes
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