Acetonitrile, ((1-(p-chlorobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-
Basic information
- CAS
77952-81-9- Standard SMILES
Cc1nc([N+](=O)[O-])c(SCC#N)n1Cc1ccc(Cl)cc1- InChIKey
HRWUEIYQEZMDBG-UHFFFAOYSA-N- Molecular formula
- C13H11ClN4O2S
- Average molar mass
- 322.77 g/mol
- Monoisotopic mass
- 322.0291245
Names & identifiers
- Preferred name
- Acetonitrile, ((1-(p-chlorobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl)thio)-
- IUPAC
- 2-[3-[(4-chlorophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylacetonitrile
Names & synonyms
BRN 5133810ACETONITRILE, ((1-(p-CHLOROBENZYL)-2-METHYL-4-NITRO-1H-IMIDAZOL-5-YL)THIO)-77952-81-9DTXSID60228622((1-(p-Chlorobenzyl)-2-methyl-4-nitro-1H-imidazol-5-yl)thio)acetonitrileRefChem:316819DTXCID10151113Oprea1_252528AKOS001712435AG-205/07945031({1-(4-chlorobenzyl)-4-nitro-2-methyl-1H-imidazol-5-yl}sulfanyl)acetonitrile({1-[(4-Chlorophenyl)methyl]-2-methyl-4-nitro-1H-imidazol-5-yl}sulfanyl)acetonitrile
Database identifiers
- CAS
77952-81-9- PubChem CID
- 53859
- DTXSID
DTXSID60228622- Nikkaji
- J90.696D
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 416
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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