5-amino-2-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenol

• ChemBase ID: 122953
• Molecular Formular: C9H7N5OS
• Molecular Mass: 233.24978
• Monoisotopic Mass: 233.03713087
• SMILES: n12c(sc(n1)c1c(cc(cc1)N)O)nnc2
• Canonical SMILES: Nc1ccc(c(c1)O)c1nn2c(s1)nnc2
• InChI: InChI=1S/C9H7N5OS/c10-5-1-2-6(7(15)3-5)8-13-14-4-11-12-9(14)16-8/h1-4,15H,10H2
• InChIKey: QMFBHMKAKYQDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenol
• IUPAC Traditional name: 5-amino-2-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenol
• Synonyms: 2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-aminophenol

Database IDs

• PubChem SID: 162217306
• PubChem CID: 42648465

CALCULATED PROPERTIES

• Acid pKa: 8.338112
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4955189
• LogD (pH = 7.4): 0.44922283
• Log P: 0.4965
• Molar Refractivity: 93.6082 cm^3
• Polarizability: 22.314608 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true