3-(pyridin-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

• ChemBase ID: 123145
• Molecular Formular: C8H6N6S
• Molecular Mass: 218.23844
• Monoisotopic Mass: 218.03746522
• SMILES: n12c(sc(n2)N)nnc1c1ncccc1
• Canonical SMILES: Nc1nn2c(s1)nnc2c1ccccn1
• InChI: InChI=1S/C8H6N6S/c9-7-13-14-6(11-12-8(14)15-7)5-3-1-2-4-10-5/h1-4H,(H2,9,13)
• InChIKey: WBDYLXMHRGZPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• IUPAC Traditional name: 3-(pyridin-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
• Synonyms: 3-(pyridin-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine

Database IDs

• PubChem SID: 162217498
• PubChem CID: 12885515

CALCULATED PROPERTIES

• Acid pKa: 14.55312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7775983
• LogD (pH = 7.4): 0.77759993
• Log P: 0.7776
• Molar Refractivity: 88.5717 cm^3
• Polarizability: 20.803389 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true