methyl 4-[({[5-(2,4-dichlorophenyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
Basic information
- CAS
539807-76-6- Standard SMILES
COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2cccc(C)c2)cc1- InChIKey
JBUPHVGLNYYTQQ-UHFFFAOYSA-N- Molecular formula
- C25H20Cl2N4O3S
- Average molar mass
- 527.4 g/mol
- Monoisotopic mass
- 526.0633171
Names & identifiers
- Preferred name
- methyl 4-[({[5-(2,4-dichlorophenyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
- IUPAC
- methyl 4-[[2-[[5-(2,4-dichlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Names & synonyms
DTXSID101110748AKOS016364698539807-76-6methyl 4-[({[5-(2,4-dichlorophenyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoatemethyl 4-(2-{[5-(2,4-dichlorophenyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoateMethyl 4-[[2-[[5-(2,4-dichlorophenyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoate
Database identifiers
- CAS
539807-76-6- PubChem CID
- 4453695
- DTXSID
DTXSID101110748
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 727
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Compound notes
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