1-(3,4-Dihydroxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
Basic information
- CAS
672278-69-2- Standard SMILES
O=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(O)c(O)c1- InChIKey
NJYZXVXIVXSMQD-UHFFFAOYSA-N- Molecular formula
- C10H8N4O5
- Average molar mass
- 264.19 g/mol
- Monoisotopic mass
- 264.04946937
Names & identifiers
- Preferred name
- 1-(3,4-Dihydroxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
- IUPAC
- 1-(3,4-dihydroxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
Names & synonyms
1-(3,4-dihydroxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanoneMLS0012021101-(3,4-dihydroxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)ethanoneSMR0005650961-(3,4-DIHYDROXYPHENYL)-2-(3-NITRO-1H-1,2,4-TRIAZOL-1-YL)ETHAN-1-ONE672278-69-2cid_674159CHEMBL1463181NJYZXVXIVXSMQD-UHFFFAOYSA-NBDBM115135DTXSID501328824HMS2851G23
Show more names
STK769733AKOS001737667ST052103EU-0086796SR-01000090940SR-01000090940-11-(3,4-dihydroxyphenyl)-2-(3-nitro(1,2,4-triazolyl))ethan-1-one1-[3,4-bis(oxidanyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
Database identifiers
- CAS
672278-69-2- PubChem CID
- 674159
- DTXSID
DTXSID501328824- ChEMBL
CHEMBL1463181
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 360
Experimental & physicochemical properties
Solubility32.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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