Acetonitrile, ((1-(p-fluorobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-
Basic information
- CAS
77952-80-8- Standard SMILES
Cc1nc([N+](=O)[O-])c(SCC#N)n1Cc1ccc(F)cc1- InChIKey
DGXCSLWXSPNDIJ-UHFFFAOYSA-N- Molecular formula
- C13H11FN4O2S
- Average molar mass
- 306.32 g/mol
- Monoisotopic mass
- 306.05867494
Names & identifiers
- Preferred name
- Acetonitrile, ((1-(p-fluorobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-
- IUPAC
- 2-[3-[(4-fluorophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetonitrile
- English name
- ((1-(p-Fluorobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl)thio)acetonitri le
- Molecular formula
- C13H11FN4O2S
- Molecular weight
- 306.32
Names & synonyms
77952-80-8BRN 5133809ACETONITRILE, ((1-(p-FLUOROBENZYL)-2-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO)-DTXSID00228621((1-(p-Fluorobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl)thio)acetonitrileRefChem:316820DTXCID50151112({1-[(4-Fluorophenyl)methyl]-2-methyl-4-nitro-1H-imidazol-5-yl}sulfanyl)acetonitrile((1-(p-Fluorobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl)thio)acetonitri leAcetonitrile, 2-[[1-[(4-fluorophenyl)methyl]-2-methyl-4-nitro-1H-imidazol-5-yl]thio]-
Database identifiers
- CAS
77952-80-8- PubChem CID
- 53858
- DTXSID
DTXSID00228621- Nikkaji
- J90.700F
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 416
Physicochemical properties
- Comptox DTXSID
- 228621 · DTXSID00228621
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Compound notes
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