5-(3-methoxy-1-methyl-1H-pyrazol-4-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 115614
• Molecular Formular: C10H15N5O2S
• Molecular Mass: 269.3234
• Monoisotopic Mass: 269.09464575
• SMILES: c1(c2c(nn(c2)C)OC)n(c(nn1)S)CCOC
• Canonical SMILES: COCCn1c(S)nnc1c1cn(nc1OC)C
• InChI: InChI=1S/C10H15N5O2S/c1-14-6-7(9(13-14)17-3)8-11-12-10(18)15(8)4-5-16-2/h6H,4-5H2,1-3H3,(H,12,18)
• InChIKey: YMJOQISTENZCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxy-1-methyl-1H-pyrazol-4-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3-methoxy-1-methylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-methoxyethyl)-5-(3-methoxy-1-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD11986703
• PubChem SID: 162100350
• PubChem CID: 33678004

CALCULATED PROPERTIES

• Acid pKa: 7.7092557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7353074
• LogD (pH = 7.4): 0.57244444
• Log P: 0.73789847
• Molar Refractivity: 93.434 cm^3
• Polarizability: 26.891472 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.07

Product Information

• Purity: 95+%