3-chloro-N-{[5-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}benzamide
Basic information
- CAS
724437-12-1- Standard SMILES
CCn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCC(=O)Nc1cc(C)ccc1C- InChIKey
HSJYKHZEANYKPZ-UHFFFAOYSA-N- Molecular formula
- C22H24ClN5O2S
- Average molar mass
- 458 g/mol
- Monoisotopic mass
- 457.1339239
Names & identifiers
- Preferred name
- 3-chloro-N-{[5-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}benzamide
- IUPAC
- 3-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
- English name
- 3-chloro-N-[(5-{[2-(2,5-dimethylanilino)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
- Molecular formula
- C22H24ClN5O2S
- Molecular weight
- 457.98
Names & synonyms
3-chloro-N-{[5-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}benzamideSTK140067AKOS0054050333-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamideAP-828/421824163-chloro-N-[(5-{[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]benzamide3-chloro-N-[(5-{[2-(2,5-dimethylanilino)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]benzamideBenzamide, 3-chloro-N-[[5-[[2-[(2,5-dimethylphenyl)amino]-2-oxoethyl]thio]-4-ethyl-4H-1,2,4-triazol-3-yl]methyl]-
Database identifiers
- CAS
724437-12-1- PubChem CID
- 990230
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 612
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