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

• ChemBase ID: 30578
• Molecular Formular: C9H7N5S
• Molecular Mass: 217.25038
• Monoisotopic Mass: 217.04221625
• SMILES: n12c(sc(n1)c1cc(N)ccc1)nnc2
• Canonical SMILES: Nc1cccc(c1)c1nn2c(s1)nnc2
• InChI: InChI=1S/C9H7N5S/c10-7-3-1-2-6(4-7)8-13-14-5-11-12-9(14)15-8/h1-5H,10H2
• InChIKey: ACRZMZLGYMTIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05668065
• PubChem SID: 160993885
• PubChem CID: 954003

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77873385
• LogD (pH = 7.4): 0.78087264
• Log P: 0.7809
• Molar Refractivity: 91.6273 cm^3
• Polarizability: 21.668034 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false