3,5-Dichloro-2-[[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
Basic information
- CAS
731793-15-0- Standard SMILES
O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1c(Cl)cc(Cl)cc1C(=O)O- InChIKey
WHGOFBGKKXICML-UHFFFAOYSA-N- Molecular formula
- C21H14Cl2N4O4S
- Average molar mass
- 489.3 g/mol
- Monoisotopic mass
- 488.0112815
Names & identifiers
- Preferred name
- 3,5-Dichloro-2-[[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
- IUPAC
- 3,5-dichloro-2-[[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
Names & synonyms
3,5-dichloro-2-[[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acidMLS002248157CHEMBL1474719DTXSID701331168HMS3084K10AKOS033739245731793-15-0SMR001315635Z202486553,5-dichloro-2-(2-{[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
Database identifiers
- CAS
731793-15-0- PubChem CID
- 2392849
- DTXSID
DTXSID701331168- ChEMBL
CHEMBL1474719
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 672
Experimental & physicochemical properties
Solubility72.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…