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

• ChemBase ID: 124009
• Molecular Formular: C11H11N5S
• Molecular Mass: 245.30354
• Monoisotopic Mass: 245.07351638
• SMILES: n12c(sc(n1)c1ccc(N)cc1)nnc2CC
• Canonical SMILES: CCc1nnc2n1nc(s2)c1ccc(cc1)N
• InChI: InChI=1S/C11H11N5S/c1-2-9-13-14-11-16(9)15-10(17-11)7-3-5-8(12)6-4-7/h3-6H,2,12H2,1H3
• InChIKey: GAJKVTDZIAHPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218362
• PubChem CID: 952391

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6912802
• LogD (pH = 7.4): 1.6918921
• Log P: 1.6919
• Molar Refractivity: 100.6949 cm^3
• Polarizability: 25.25405 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true