1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3,4-diethyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride

• ChemBase ID: 168638
• Molecular Formular: C19H29Cl2N5O
• Molecular Mass: 414.37246
• Monoisotopic Mass: 413.17491593
• SMILES: N1(CCN(CC1)c1cccc(c1)Cl)CCCn1c(=O)n(c(n1)CC)CC.Cl
• Canonical SMILES: CCn1c(CC)nn(c1=O)CCCN1CCN(CC1)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C19H28ClN5O.ClH/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17;/h5,7-8,15H,3-4,6,9-14H2,1-2H3;1H
• InChIKey: BHKPQZVLIZKSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3,4-diethyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
• IUPAC Traditional name: etoperidone hydrochloride
• Synonyms: 2-[3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl]-4,5-diethyl-2,4-dihydro-3H-1,2,4-triazol-3-one Hydrochloride; AF 1191; Axiomin; Deprecer; Etonin; Etoran; McN-A 2673-11; ST 1191; Staff; Tropene; Etoperidone Hydrochloride

Database IDs

• CAS Number: 57775-22-1
• PubChem SID: 162262770
• PubChem CID: 65472

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7718806
• LogD (pH = 7.4): 3.1933131
• Log P: 3.3657262
• Molar Refractivity: 106.5724 cm^3
• Polarizability: 40.421597 Å^3
• Polar Surface Area: 42.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 179-181°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - E933680

A psychotropic drug related structurally to trazodone. Antidepressant.

REFERENCES

• Barcellona, S., et al.: Toxicology, 8, 87 (1977)
• Bertoletti, G., et al.: Clin. Med., 58, 393 (1977)
• Lisciani, R., et al.: Arzneim.-Forsch., 28, 417 (1977)