5-(1H-1,3-benzodiazol-1-ylmethyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 123247
• Molecular Formular: C10H8N4OS
• Molecular Mass: 232.26172
• Monoisotopic Mass: 232.0418819
• SMILES: n1(cnc2c1cccc2)Cc1oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C10H8N4OS/c16-10-13-12-9(15-10)5-14-6-11-7-3-1-2-4-8(7)14/h1-4,6H,5H2,(H,13,16)
• InChIKey: XVFMCINOUYEXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-((1H-benzo[d]imidazol-1-yl)methyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• PubChem SID: 162217600
• PubChem CID: 856417

CALCULATED PROPERTIES

• Acid pKa: 6.9704227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7478499
• LogD (pH = 7.4): 0.49813133
• Log P: 0.87952065
• Molar Refractivity: 62.2135 cm^3
• Polarizability: 24.189672 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true