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

• ChemBase ID: 123041
• Molecular Formular: C10H9N5OS
• Molecular Mass: 247.27636
• Monoisotopic Mass: 247.05278093
• SMILES: n12c(sc(n1)c1c(cc(cc1)N)O)nnc2C
• Canonical SMILES: Nc1ccc(c(c1)O)c1nn2c(s1)nnc2C
• InChI: InChI=1S/C10H9N5OS/c1-5-12-13-10-15(5)14-9(17-10)7-3-2-6(11)4-8(7)16/h2-4,16H,11H2,1H3
• InChIKey: XTCOBHXVHDIGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217394
• PubChem CID: 42648469

CALCULATED PROPERTIES

• Acid pKa: 8.338032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.77827996
• LogD (pH = 7.4): 0.73201346
• Log P: 0.7793
• Molar Refractivity: 98.0489 cm^3
• Polarizability: 24.06598 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true