Jjc 323
Basic information
- CAS
91300-62-8- Standard SMILES
Cn1cnc([N+](=O)[O-])c1Sc1ncn[nH]1- InChIKey
YUPUITJUYVPDSP-UHFFFAOYSA-N- Molecular formula
- C6H6N6O2S
- Average molar mass
- 226.22 g/mol
- Monoisotopic mass
- 226.02729463
Overview
structure given in first source
Names & identifiers
- Preferred name
- Jjc 323
- IUPAC
- 5-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazole
- English name
- JJC 323
- Molecular formula
- C6H6N6O2S
- Molecular weight
- 226.219
Names & synonyms
91300-62-8Jjc 32349B854MT5PNSC-311074NSC-631155DTXSID20238489JJC-323RefChem:150499DTXCID901609803-((1-Methyl-4-nitro-5-imidazolyl)thio)-1H-1,2,4-triazoleMLS000757014NSC631155
Show more names
3-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-1,2,4-triazole1H-1,2,4-Triazole, 3-((1-methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-1,2,4-Triazole, 3-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-5-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazoleNSC 311074(Methyl-1 nitro-4 imidazolyl-5)thio-3 1H triazole-1,2,4 [French]1H-1,2,4-Triazole, 3-((1-methyl-4-nitro-1H-imidazole-5-yl)thio)-Oprea1_345305
Database identifiers
- CAS
91300-62-8- PubChem CID
- 100514
- DTXSID
DTXSID20238489- ChEMBL
CHEMBL90089- UNII
- 49B854MT5P
- Nikkaji
- J757.386C
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- FDA UNII
- 49 B854MT5P · 49B854MT5P
- Toxicity
- 50 subcutaneous · LD50 subcutaneous in mouse: 1658mg/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 subcutaneous in mouse: 1658mg/kg
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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