5-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 115943
• Molecular Formular: C11H10N4OS
• Molecular Mass: 246.2883
• Monoisotopic Mass: 246.05753196
• SMILES: n1c([nH]c2c1cccc2)CCc1oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H10N4OS/c17-11-15-14-10(16-11)6-5-9-12-7-3-1-2-4-8(7)13-9/h1-4H,5-6H2,(H,12,13)(H,15,17)
• InChIKey: UTFZWYRZCCKVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[2-(1H-benzimidazol-2-yl)ethyl]-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD21091757
• PubChem SID: 162101479
• PubChem CID: 52903625

CALCULATED PROPERTIES

• Acid pKa: 7.025932
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63986045
• LogD (pH = 7.4): 0.74180126
• Log P: 0.9391753
• Molar Refractivity: 66.5662 cm^3
• Polarizability: 25.952078 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.977

Product Information

• Purity: 95%