Abstract: Medications of barbiturate class are used in the treatment of certain types of diseases like insomnia (difficulty sleeping), and for controlling certain seizures. One such type of medicinally important compound is Phenobarbital. It is also known for its activities .as anticonvulsant, antidepressant and antihypnotic. In view of medicinal importance of Phenobarbital its structure and properties were studied by using chemcalise software of Chemaxon and data obtained is interpreted.