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

• ChemBase ID: 34227
• Molecular Formular: C17H15N5S2
• Molecular Mass: 353.4645
• Monoisotopic Mass: 353.07688751
• SMILES: c1cnc2c(c1)c(c(s2)c1n(c(nn1)S)c1cccc(c1C)C)N
• Canonical SMILES: Cc1cccc(c1C)n1c(S)nnc1c1sc2c(c1N)cccn2
• InChI: InChI=1S/C17H15N5S2/c1-9-5-3-7-12(10(9)2)22-15(20-21-17(22)23)14-13(18)11-6-4-8-19-16(11)24-14/h3-8H,18H2,1-2H3,(H,21,23)
• InChIKey: BOFFQEVOYOUATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027021
• PubChem SID: 160997534
• PubChem CID: 25219432

CALCULATED PROPERTIES

• Acid pKa: 8.1381
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8929157
• LogD (pH = 7.4): 2.8232229
• Log P: 2.8939
• Molar Refractivity: 122.51 cm^3
• Polarizability: 39.148182 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