Basic information
- CAS
745803-85-4- Standard SMILES
CCCn1c(C)cc(C(=O)Cn2nnc3ccccc3c2=O)c1C- InChIKey
PULPEHGUQAKCIW-UHFFFAOYSA-N- Molecular formula
- C18H20N4O2
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.15862589
Names & identifiers
- Preferred name
- 3-[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
- IUPAC
- 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
Names & synonyms
3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-oneMLS000770832CHEMBL1597290DTXSID501321630HMS2740I23AKOS033956712745803-85-4SMR0003440133-[2-(2,5-Dimethyl-1-propyl-1H-pyrrol-3-yl)-2-oxoethyl]-1,2,3-benzotriazin-4(3H)-one
Database identifiers
- CAS
745803-85-4- PubChem CID
- 2109652
- DTXSID
DTXSID501321630- ChEMBL
CHEMBL1597290
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 67 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 521
Experimental & physicochemical properties
Solubility0.5 [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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