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

• ChemBase ID: 34020
• Molecular Formular: C14H15N5S2
• Molecular Mass: 317.4324
• Monoisotopic Mass: 317.07688751
• SMILES: c1(c2sc3c(c2N)cccn3)n(c(nn1)S)C1CCCC1
• Canonical SMILES: Nc1c2cccnc2sc1c1nnc(n1C1CCCC1)S
• InChI: InChI=1S/C14H15N5S2/c15-10-9-6-3-7-16-13(9)21-11(10)12-17-18-14(20)19(12)8-4-1-2-5-8/h3,6-8H,1-2,4-5,15H2,(H,18,20)
• InChIKey: SEJQOBXSQPDXHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026972
• PubChem SID: 160997327
• PubChem CID: 25219395

CALCULATED PROPERTIES

• Acid pKa: 8.0621195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.467358
• LogD (pH = 7.4): 2.3865087
• Log P: 2.468524
• Molar Refractivity: 98.7439 cm^3
• Polarizability: 33.741684 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false