3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-((5-methyl-1H-1,2,4-triazol-3-yl)thio)-2-phenyl-, monohydrobromide
Basic information
- CAS
87236-33-7- Standard SMILES
Br.Cc1nc(Sc2c(C)n(C)n(-c3ccccc3)c2=O)n[nH]1- InChIKey
XOJOECIKVVNZAN-UHFFFAOYSA-N- Molecular formula
- C14H16BrN5OS
- Average molar mass
- 382.28 g/mol
- Monoisotopic mass
- 381.02589
Names & identifiers
- Preferred name
- 3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-((5-methyl-1H-1,2,4-triazol-3-yl)thio)-2-phenyl-, monohydrobromide
- IUPAC
- 1,5-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpyrazol-3-one;hydrobromide
- English name
- 4-((5-Methyl-4H-1,2,4-triazol-3-yl)thio)antipyrine hydrobromide
- Molecular weight
- 0
Names & synonyms
87236-33-73H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-((5-methyl-1H-1,2,4-triazol-3-yl)thio)-2-phenyl-, monohydrobromide4-((5-Methyl-4H-1,2,4-triazol-3-yl)thio)antipyrine hydrobromideAntipyrine, 4-((5-methyl-4H-1,2,4-triazol-3-yl)thio)-, hydrobromideDTXSID60236222RefChem:283222DTXCID601587131,5-Dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one--hydrogen bromide (1/1)
Database identifiers
- CAS
87236-33-7- PubChem CID
- 3071017
- DTXSID
DTXSID60236222
Properties
Computed structural properties
- Topological polar surface area
- 90.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 449
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Related reactions
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Compound notes
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