3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-4-((5-(phenylmethyl)-1H-1,2,4-triazol-3-yl)thio)-, monohydrobromide
Basic information
- CAS
87236-34-8- Standard SMILES
Br.Cc1c(Sc2n[nH]c(Cc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C- InChIKey
HRJVUJSQHUYGFV-UHFFFAOYSA-N- Molecular formula
- C20H20BrN5OS
- Average molar mass
- 458.4 g/mol
- Monoisotopic mass
- 457.05719
Names & identifiers
- Preferred name
- 3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-4-((5-(phenylmethyl)-1H-1,2,4-triazol-3-yl)thio)-, monohydrobromide
- IUPAC
- 4-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrobromide
Names & synonyms
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-4-((5-(phenylmethyl)-1H-1,2,4-triazol-3-yl)thio)-, monohydrobromide87236-34-84-((5-Benzyl-4H-1,2,4-triazol-3-yl)thio)antipyrine hydrobromideAntipyrine, 4-((5-benzyl-4H-1,2,4-triazol-3-yl)thio)-, hydrobromideDTXSID20236223RefChem:283220DTXCID201587144-[(5-Benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one--hydrogen bromide (1/1)
Database identifiers
- CAS
87236-34-8- PubChem CID
- 3071019
- DTXSID
DTXSID20236223
Properties
Computed structural properties
- Topological polar surface area
- 90.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 571
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Compound notes
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