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

• ChemBase ID: 82456
• Molecular Formular: C6H4Cl2N4OS
• Molecular Mass: 251.09316
• Monoisotopic Mass: 249.94828713
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)S
• Canonical SMILES: Sc1nnc(o1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C6H4Cl2N4OS/c7-4-5(8)12(2-9-4)1-3-10-11-6(14)13-3/h2H,1H2,(H,11,14)
• InChIKey: LQORHGKNZGAONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175201-82-8
• MDL Number: MFCD00067942
• PubChem SID: 162069575
• PubChem CID: 2778589

CALCULATED PROPERTIES

• Acid pKa: 5.872647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.630009
• LogD (pH = 7.4): -0.40756008
• Log P: 0.77826554
• Molar Refractivity: 56.9298 cm^3
• Polarizability: 20.84428 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true