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

• ChemBase ID: 123173
• Molecular Formular: C10H9N5OS
• Molecular Mass: 247.27636
• Monoisotopic Mass: 247.05278093
• SMILES: n12c(sc(n2)N)nnc1COc1ccccc1
• Canonical SMILES: Nc1nn2c(s1)nnc2COc1ccccc1
• InChI: InChI=1S/C10H9N5OS/c11-9-14-15-8(12-13-10(15)17-9)6-16-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,14)
• InChIKey: FNIXYLRITIQSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217526
• PubChem CID: 28692985

CALCULATED PROPERTIES

• Acid pKa: 14.556054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2810998
• LogD (pH = 7.4): 1.2810999
• Log P: 1.2811
• Molar Refractivity: 86.4018 cm^3
• Polarizability: 23.548264 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true