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

• ChemBase ID: 115596
• Molecular Formular: C9H9N5S2
• Molecular Mass: 251.33126
• Monoisotopic Mass: 251.02993731
• SMILES: c1(c2n3c(nc2C)scc3)n(c(nn1)S)C
• Canonical SMILES: Cc1nc2n(c1c1nnc(n1C)S)ccs2
• InChI: InChI=1S/C9H9N5S2/c1-5-6(7-11-12-8(15)13(7)2)14-3-4-16-9(14)10-5/h3-4H,1-2H3,(H,12,15)
• InChIKey: CRSWREDVDBRJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09859864
• PubChem SID: 162100346
• PubChem CID: 33677901

CALCULATED PROPERTIES

• Acid pKa: 7.634985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59815764
• LogD (pH = 7.4): 0.41106862
• Log P: 0.6033
• Molar Refractivity: 88.6338 cm^3
• Polarizability: 24.810556 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.74406

Product Information

• Purity: 95+%