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

• ChemBase ID: 237171
• Molecular Formular: C9H7N5OS
• Molecular Mass: 233.24978
• Monoisotopic Mass: 233.03713087
• SMILES: c1(c2nc(no2)C)nc(c2nc[nH]c2)sc1
• Canonical SMILES: Cc1noc(n1)c1csc(n1)c1c[nH]cn1
• InChI: InChI=1S/C9H7N5OS/c1-5-12-8(15-14-5)7-3-16-9(13-7)6-2-10-4-11-6/h2-4H,1H3,(H,10,11)
• InChIKey: ZFNXMNAHNYZZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21086729
• PubChem SID: 164293081
• PubChem CID: 71755881

CALCULATED PROPERTIES

• Acid pKa: 11.512302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4359547
• LogD (pH = 7.4): 1.5786886
• Log P: 1.5809344
• Molar Refractivity: 78.9209 cm^3
• Polarizability: 22.45043 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%