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

• ChemBase ID: 34018
• Molecular Formular: C10H9N5S2
• Molecular Mass: 263.34196
• Monoisotopic Mass: 263.02993731
• SMILES: c1(c2n(c(nn2)S)C)sc2c(c1N)cccn2
• Canonical SMILES: Cn1c(S)nnc1c1sc2c(c1N)cccn2
• InChI: InChI=1S/C10H9N5S2/c1-15-8(13-14-10(15)16)7-6(11)5-3-2-4-12-9(5)17-7/h2-4H,11H2,1H3,(H,14,16)
• InChIKey: PELKWLYOMVXBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026971
• PubChem SID: 160997325
• PubChem CID: 25219394

CALCULATED PROPERTIES

• Acid pKa: 7.980897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1124196
• LogD (pH = 7.4): 1.0168473
• Log P: 1.1138222
• Molar Refractivity: 82.3307 cm^3
• Polarizability: 27.110296 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