4-ethyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 115597
• Molecular Formular: C10H11N5S2
• Molecular Mass: 265.35784
• Monoisotopic Mass: 265.04558738
• SMILES: c1(c2n3c(nc2C)scc3)n(c(nn1)S)CC
• Canonical SMILES: CCn1c(S)nnc1c1c(C)nc2n1ccs2
• InChI: InChI=1S/C10H11N5S2/c1-3-14-8(12-13-9(14)16)7-6(2)11-10-15(7)4-5-17-10/h4-5H,3H2,1-2H3,(H,13,16)
• InChIKey: RSZMNOKCSUDHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1,2,4-triazole-3-thiol
• Synonyms: 4-ethyl-5-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD11986686
• PubChem SID: 162100867
• PubChem CID: 33677905

CALCULATED PROPERTIES

• Acid pKa: 7.7020097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9411104
• LogD (pH = 7.4): 0.7760455
• Log P: 0.9458
• Molar Refractivity: 93.3824 cm^3
• Polarizability: 26.643215 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.08506

Product Information

• Purity: 95+%