5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 33917
• Molecular Formular: C11H11N5S2
• Molecular Mass: 277.36854
• Monoisotopic Mass: 277.04558738
• SMILES: c1(c2n(c(nn2)S)CC)sc2c(c1N)cccn2
• Canonical SMILES: CCn1c(S)nnc1c1sc2c(c1N)cccn2
• InChI: InChI=1S/C11H11N5S2/c1-2-16-9(14-15-11(16)17)8-7(12)6-4-3-5-13-10(6)18-8/h3-5H,2,12H2,1H3,(H,15,17)
• InChIKey: JJSXEIKCLXRLNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(3-Aminothieno[2,3-b]pyridin-2-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08547619
• PubChem SID: 160997224
• PubChem CID: 16459942

CALCULATED PROPERTIES

• Acid pKa: 8.025698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4693635
• LogD (pH = 7.4): 1.3821821
• Log P: 1.4706302
• Molar Refractivity: 87.0793 cm^3
• Polarizability: 28.948574 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false