Benzoic acid, 4-((5-(3,5-dinitrophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)thio)-
Basic information
- CAS
119228-56-7- Standard SMILES
Cc1ccccc1-n1c(Sc2ccc(C(=O)O)cc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
WOTSYJPSVKPTAH-UHFFFAOYSA-N- Molecular formula
- C22H15N5O6S
- Average molar mass
- 477.5 g/mol
- Monoisotopic mass
- 477.07430439
Names & identifiers
- Preferred name
- Benzoic acid, 4-((5-(3,5-dinitrophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)thio)-
- IUPAC
- 4-[[5-(3,5-dinitrophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]benzoic acid
Names & synonyms
Benzoic acid, 4-((5-(3,5-dinitrophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)thio)-4-((5-(3,5-Dinitrophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)thio)benzoic acid119228-56-7DTXSID30152349RefChem:327335DTXCID50748404-{[5-(3,5-Dinitrophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}benzoic acid
Database identifiers
- CAS
119228-56-7- PubChem CID
- 3088751
- DTXSID
DTXSID30152349
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 185 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 733
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Compound notes
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