2-[[4-(3,4-Dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
Basic information
- CAS
5709-53-5- Standard SMILES
Cc1ccc(-n2c(SCC(=O)c3cc(C)n(-c4ccccc4)c3C)nnc2-c2ccccc2)cc1C- InChIKey
WVFANTJWIBNPQD-UHFFFAOYSA-N- Molecular formula
- C30H28N4OS
- Average molar mass
- 492.6 g/mol
- Monoisotopic mass
- 492.1983827
Names & identifiers
- Preferred name
- 2-[[4-(3,4-Dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
- IUPAC
- 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
Names & synonyms
5709-53-5AC1NQIGNDTXSID904111462-{[4-(3,4-Dimethylphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethan-1-one
Database identifiers
- CAS
5709-53-5- PubChem CID
- 5222369
- DTXSID
DTXSID90411146
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 78 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 724
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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