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

• ChemBase ID: 34015
• Molecular Formular: C14H15N5OS2
• Molecular Mass: 333.4318
• Monoisotopic Mass: 333.07180213
• SMILES: c1(c2n(c(nn2)S)CC2OCCC2)sc2c(c1N)cccn2
• Canonical SMILES: Nc1c2cccnc2sc1c1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C14H15N5OS2/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/h1,4-5,8H,2-3,6-7,15H2,(H,18,21)
• InChIKey: RJYCSPLKFIUIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026968
• PubChem SID: 160997322
• PubChem CID: 25219391

CALCULATED PROPERTIES

• Acid pKa: 7.985815
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5310258
• LogD (pH = 7.4): 1.4364067
• Log P: 1.5324112
• Molar Refractivity: 100.5854 cm^3
• Polarizability: 34.448006 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false