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

• ChemBase ID: 115613
• Molecular Formular: C9H13N5OS
• Molecular Mass: 239.29742
• Monoisotopic Mass: 239.08408106
• SMILES: c1(c2c(nn(c2)C)OC)n(c(nn1)S)CC
• Canonical SMILES: COc1nn(cc1c1nnc(n1CC)S)C
• InChI: InChI=1S/C9H13N5OS/c1-4-14-7(10-11-9(14)16)6-5-13(2)12-8(6)15-3/h5H,4H2,1-3H3,(H,11,16)
• InChIKey: DQLYITDFYNJJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986702
• PubChem SID: 162100842
• PubChem CID: 33677999

CALCULATED PROPERTIES

• Acid pKa: 7.722866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1391695
• LogD (pH = 7.4): 0.98041856
• Log P: 1.1416819
• Molar Refractivity: 87.1391 cm^3
• Polarizability: 24.332724 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.493

Product Information

• Purity: 95+%