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

• ChemBase ID: 115616
• Molecular Formular: C11H17N5OS
• Molecular Mass: 267.35058
• Monoisotopic Mass: 267.11538119
• SMILES: c1(c2c(nn(c2)CC)OCC)n(c(nn1)S)CC
• Canonical SMILES: CCOc1nn(cc1c1nnc(n1CC)S)CC
• InChI: InChI=1S/C11H17N5OS/c1-4-15-7-8(10(14-15)17-6-3)9-12-13-11(18)16(9)5-2/h7H,4-6H2,1-3H3,(H,13,18)
• InChIKey: RWTQTHFIHYWCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986704
• PubChem SID: 162100729
• PubChem CID: 33678012

CALCULATED PROPERTIES

• Acid pKa: 7.843999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8533914
• LogD (pH = 7.4): 1.7276547
• Log P: 1.8552978
• Molar Refractivity: 96.6363 cm^3
• Polarizability: 28.00273 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.175

Product Information

• Purity: 95+%