1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazine

• ChemBase ID: 35769
• Molecular Formular: C12H13ClN4O
• Molecular Mass: 264.71082
• Monoisotopic Mass: 264.07778874
• SMILES: n1c(onc1c1ccc(cc1)Cl)N1CCNCC1
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)N1CCNCC1
• InChI: InChI=1S/C12H13ClN4O/c13-10-3-1-9(2-4-10)11-15-12(18-16-11)17-7-5-14-6-8-17/h1-4,14H,5-8H2
• InChIKey: JSUGHTIRFNMJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazine
• IUPAC Traditional name: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperazine
• Synonyms: 1-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-piperazine

Database IDs

• MDL Number: MFCD12027393
• PubChem SID: 160999076
• PubChem CID: 17723919

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13901746
• LogD (pH = 7.4): 1.8408328
• Log P: 3.0227726
• Molar Refractivity: 81.5473 cm^3
• Polarizability: 26.899475 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false