2-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline

• ChemBase ID: 122670
• Molecular Formular: C9H7N5S
• Molecular Mass: 217.25038
• Monoisotopic Mass: 217.04221625
• SMILES: n12c(sc(n1)c1c(N)cccc1)nnc2
• Canonical SMILES: Nc1ccccc1c1nn2c(s1)nnc2
• InChI: InChI=1S/C9H7N5S/c10-7-4-2-1-3-6(7)8-13-14-5-11-12-9(14)15-8/h1-5H,10H2
• InChIKey: LXBAPDUJKAIRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• IUPAC Traditional name: 2-{[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}aniline
• Synonyms: 2-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline; (2-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylphenyl)amine

Database IDs

• CAS Number: 936074-87-2
• MDL Number: MFCD02249079
• PubChem SID: 162217023
• PubChem CID: 16767474

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0178369
• LogD (pH = 7.4): 1.0180867
• Log P: 1.0180898
• Molar Refractivity: 91.6273 cm^3
• Polarizability: 21.66789 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true