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

• ChemBase ID: 34014
• Molecular Formular: C14H11N5OS2
• Molecular Mass: 329.40004
• Monoisotopic Mass: 329.040502
• SMILES: c1(c2n(c(nn2)S)Cc2occc2)sc2c(c1N)cccn2
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1sc2c(c1N)cccn2
• InChI: InChI=1S/C14H11N5OS2/c15-10-9-4-1-5-16-13(9)22-11(10)12-17-18-14(21)19(12)7-8-3-2-6-20-8/h1-6H,7,15H2,(H,18,21)
• InChIKey: MYJGGCDDBQHLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026967
• PubChem SID: 160997321
• PubChem CID: 25219390

CALCULATED PROPERTIES

• Acid pKa: 7.6688714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8956975
• LogD (pH = 7.4): 1.7201405
• Log P: 1.8985419
• Molar Refractivity: 99.3342 cm^3
• Polarizability: 33.57884 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false