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

• ChemBase ID: 130387
• Molecular Formular: C19H28ClN5O
• Molecular Mass: 377.91152
• Monoisotopic Mass: 377.19823822
• SMILES: Clc1cccc(N2CCN(CCCn3nc(n(c3=O)CC)CC)CC2)c1
• Canonical SMILES: CCn1c(CC)nn(c1=O)CCCN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H28ClN5O/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
• InChIKey: IZBNNCFOBMGTQX-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
• IUPAC Traditional name: etoperidone
• Synonyms: ST-1191; Etoperidone

Database IDs

• CAS Number: 52942-31-1
• PubChem SID: 162224666
• PubChem CID: 40589
• ATC CODE: N06AB09
• Chemspider ID: 37083
• Unique Ingredient Identifier: KAI6MVO39Z
• Wikipedia Title: Etoperidone

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

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only