Basic information
- CAS
118648-66-1- Standard SMILES
CC(=O)CCn1nc([N+](=O)[O-])nc1N1CC1- InChIKey
IIBYIUDIVZPZKG-UHFFFAOYSA-N- Molecular formula
- C8H11N5O3
- Average molar mass
- 225.2 g/mol
- Monoisotopic mass
- 225.08618923
Overview
structure given in first source
Names & identifiers
- Preferred name
- 5-(1-Aziridinyl)-3-nitro-1-(3-oxo-1-butyl)-1,2,4-triazole
- IUPAC
- 4-[5-(aziridin-1-yl)-3-nitro-1,2,4-triazol-1-yl]butan-2-one
- English name
- 5-(1-aziridinyl)-3-nitro-1-(3-oxo-1-butyl)-1,2,4-triazole
- Molecular weight
- 0
Names & synonyms
118648-66-15-(1-Aziridinyl)-3-nitro-1-(3-oxo-1-butyl)-1,2,4-triazoleRB-6162DTXSID601521952-Butanone, 4-(5-(1-aziridinyl)-3-nitro-1H-1,2,4-triazol-1-yl)-RefChem:101540DTXCID5074686RB 61624-[5-(Aziridin-1-yl)-3-nitro-1H-1,2,4-triazol-1-yl]butan-2-one
Database identifiers
- CAS
118648-66-1- PubChem CID
- 196742
- DTXSID
DTXSID60152195
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 96.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 301
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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