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

• ChemBase ID: 34017
• Molecular Formular: C12H13N5OS2
• Molecular Mass: 307.39452
• Monoisotopic Mass: 307.05615206
• SMILES: c1(c2n(c(nn2)S)CCOC)sc2c(c1N)cccn2
• Canonical SMILES: COCCn1c(S)nnc1c1sc2c(c1N)cccn2
• InChI: InChI=1S/C12H13N5OS2/c1-18-6-5-17-10(15-16-12(17)19)9-8(13)7-3-2-4-14-11(7)20-9/h2-4H,5-6,13H2,1H3,(H,16,19)
• InChIKey: MCBAIRLXNLSFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026970
• PubChem SID: 160997324
• PubChem CID: 25219393

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.9698969
• Log P: 1.0668467
• Molar Refractivity: 93.3742 cm^3
• Polarizability: 31.496157 Å^3
• Polar Surface Area: 78.85 Å^2
• Acid pKa: 7.981024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.065446
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false