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

• ChemBase ID: 95895
• Molecular Formular: C13H7Cl2F3N4O
• Molecular Mass: 363.1220896
• Monoisotopic Mass: 361.99490088
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Clc1ncn(c1Cl)Cc1nnc(o1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H7Cl2F3N4O/c14-10-11(15)22(6-19-10)5-9-20-21-12(23-9)7-1-3-8(4-2-7)13(16,17)18/h1-4,6H,5H2
• InChIKey: NKIYUJZRLCYSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178205
• PubChem SID: 162082544
• PubChem CID: 2780601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9020145
• LogD (pH = 7.4): 2.9034092
• Log P: 2.9034271
• Molar Refractivity: 90.522 cm^3
• Polarizability: 29.170372 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true