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

• ChemBase ID: 34225
• Molecular Formular: C16H13N5S2
• Molecular Mass: 339.43792
• Monoisotopic Mass: 339.06123744
• SMILES: c1cnc2c(c1)c(c(s2)c1n(c(nn1)S)c1ccccc1C)N
• Canonical SMILES: Cc1ccccc1n1c(S)nnc1c1sc2c(c1N)cccn2
• InChI: InChI=1S/C16H13N5S2/c1-9-5-2-3-7-11(9)21-14(19-20-16(21)22)13-12(17)10-6-4-8-18-15(10)23-13/h2-8H,17H2,1H3,(H,20,22)
• InChIKey: OZKQYFGVFQEALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027019
• PubChem SID: 160997532
• PubChem CID: 25219430

CALCULATED PROPERTIES

• Acid pKa: 8.095321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4256153
• LogD (pH = 7.4): 2.3493602
• Log P: 2.4267
• Molar Refractivity: 117.4688 cm^3
• Polarizability: 37.382935 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false