5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-3-(furan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 123903
• Molecular Formular: C10H6Cl2N4O2
• Molecular Mass: 285.08624
• Monoisotopic Mass: 283.98678081
• SMILES: n1(c(c(nc1)Cl)Cl)Cc1nc(no1)c1occc1
• Canonical SMILES: Clc1ncn(c1Cl)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C10H6Cl2N4O2/c11-8-9(12)16(5-13-8)4-7-14-10(15-18-7)6-2-1-3-17-6/h1-3,5H,4H2
• InChIKey: PKNBCYNORZQHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[(4,5-dichloroimidazol-1-yl)methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
• Synonyms: 5-((4,5-dichloro-1H-imidazol-1-yl)methyl)-3-(furan-2-yl)-1,2,4-oxadiazole

Database IDs

• PubChem SID: 162218256
• PubChem CID: 49651918

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2089005
• LogD (pH = 7.4): 2.2103546
• Log P: 2.2103732
• Molar Refractivity: 76.9392 cm^3
• Polarizability: 24.85542 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true