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

• ChemBase ID: 115615
• Molecular Formular: C12H19N5O2S
• Molecular Mass: 297.37656
• Monoisotopic Mass: 297.12594587
• SMILES: c1(c2c(nn(c2)CC)OCC)n(c(nn1)S)CCOC
• Canonical SMILES: COCCn1c(S)nnc1c1cn(nc1OCC)CC
• InChI: InChI=1S/C12H19N5O2S/c1-4-16-8-9(11(15-16)19-5-2)10-13-14-12(20)17(10)6-7-18-3/h8H,4-7H2,1-3H3,(H,14,20)
• InChIKey: KDLHIQWJICXNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14279119
• PubChem SID: 162100886
• PubChem CID: 33678009

CALCULATED PROPERTIES

• Acid pKa: 7.818265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4494934
• LogD (pH = 7.4): 1.3172656
• Log P: 1.4515144
• Molar Refractivity: 102.9312 cm^3
• Polarizability: 30.555859 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.752

Product Information

• Purity: 95+%