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

• ChemBase ID: 82674
• Molecular Formular: C7H6Cl2N4OS
• Molecular Mass: 265.11974
• Monoisotopic Mass: 263.96393719
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SC
• Canonical SMILES: CSc1nnc(o1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C7H6Cl2N4OS/c1-15-7-12-11-4(14-7)2-13-3-10-5(8)6(13)9/h3H,2H2,1H3
• InChIKey: DHVJQIBNRJRKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00097810
• PubChem SID: 162069793
• PubChem CID: 2778931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.311863
• LogD (pH = 7.4): 1.3132577
• Log P: 1.3132755
• Molar Refractivity: 61.6789 cm^3
• Polarizability: 22.652636 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true