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

• ChemBase ID: 34016
• Molecular Formular: C12H11N5S2
• Molecular Mass: 289.37924
• Monoisotopic Mass: 289.04558738
• SMILES: c1(c2n(c(nn2)S)CC=C)sc2c(c1N)cccn2
• Canonical SMILES: C=CCn1c(S)nnc1c1sc2c(c1N)cccn2
• InChI: InChI=1S/C12H11N5S2/c1-2-6-17-10(15-16-12(17)18)9-8(13)7-4-3-5-14-11(7)19-9/h2-5H,1,6,13H2,(H,16,18)
• InChIKey: DLIGVGQPOSSEJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026969
• PubChem SID: 160997323
• PubChem CID: 25219392

CALCULATED PROPERTIES

• Acid pKa: 8.035681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8438346
• LogD (pH = 7.4): 1.7584306
• Log P: 1.845072
• Molar Refractivity: 91.4934 cm^3
• Polarizability: 30.62447 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false