4-(4-isopropylphenyl)-2-(3-nitro-2-pyridinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Basic information
- CAS
343373-31-9- Standard SMILES
CC(C)c1ccc(-n2cnn(-c3ncccc3[N+](=O)[O-])c2=O)cc1- InChIKey
GRAYRERDOKLXBX-UHFFFAOYSA-N- Molecular formula
- C16H15N5O3
- Average molar mass
- 325.32 g/mol
- Monoisotopic mass
- 325.11748936
Names & identifiers
- Preferred name
- 4-(4-isopropylphenyl)-2-(3-nitro-2-pyridinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
- IUPAC
- 2-(3-nitro-2-pyridinyl)-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one
- English name
- 4-(4-Isopropylphenyl)-2-(3-nitro-2-pyridinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
- Molecular formula
- C16H15N5O3
- Molecular weight
- 325.32
Names & synonyms
343373-31-94-(4-isopropylphenyl)-2-(3-nitro-2-pyridinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one2-(3-nitropyridin-2-yl)-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-oneMLS0007642201-(3-nitropyridin-2-yl)-4-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-oneSMR000335042Oprea1_202346CHEMBL1493488BDBM49908cid_1480901DTXSID601321033HMS2670M20
Show more names
AKOS0050965666N-0182-(3-nitro-2-pyridyl)-4-p-cumenyl-1,2,4-triazol-3-one2-(3-nitro-2-pyridinyl)-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one2-(3-Nitropyridin-2-yl)-4-[4-(propan-2-yl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one4-(4-Isopropylphenyl)-2-(3-nitropyridin-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Database identifiers
- CAS
343373-31-9- PubChem CID
- 1480901
- DTXSID
DTXSID601321033- ChEMBL
CHEMBL1493488
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 94.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 510
Experimental & physicochemical properties
Solubility11.3 [ug/mL] (The mean of the results at pH 7.4)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…