5-(3-ethoxy-1-ethyl-1H-pyrazol-4-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 115617
• Molecular Formular: C10H15N5OS
• Molecular Mass: 253.324
• Monoisotopic Mass: 253.09973113
• SMILES: c1(c2c(nn(c2)CC)OCC)n(c(nn1)S)C
• Canonical SMILES: CCOc1nn(cc1c1nnc(n1C)S)CC
• InChI: InChI=1S/C10H15N5OS/c1-4-15-6-7(9(13-15)16-5-2)8-11-12-10(17)14(8)3/h6H,4-5H2,1-3H3,(H,12,17)
• InChIKey: XWDVOZGKWHWLGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-ethoxy-1-ethyl-1H-pyrazol-4-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(3-ethoxy-1-ethyl-1H-pyrazol-4-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD11986705
• PubChem SID: 162100399
• PubChem CID: 33678021

CALCULATED PROPERTIES

• Acid pKa: 7.7892838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4963298
• LogD (pH = 7.4): 1.356462
• Log P: 1.4984899
• Molar Refractivity: 91.8877 cm^3
• Polarizability: 26.166977 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.834

Product Information

• Purity: 95+%