1-(2-methanesulfonylethyl)-4-(2-phenylpropyl)-1H-1,2,3-triazole

• ChemBase ID: 750428
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: n1nc(cn1CCS(=O)(=O)C)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1nnn(c1)CCS(=O)(=O)C
• InChI: InChI=1S/C14H19N3O2S/c1-12(13-6-4-3-5-7-13)10-14-11-17(16-15-14)8-9-20(2,18)19/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: YRJJWAFOFXCDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)-4-(2-phenylpropyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)-4-(2-phenylpropyl)-1,2,3-triazole
• Synonyms: 1-[2-(methylsulfonyl)ethyl]-4-(2-phenylpropyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3972158
• LogD (pH = 7.4): 1.3972203
• Log P: 1.3972203
• Molar Refractivity: 89.8488 cm^3
• Polarizability: 30.932678 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -2.68
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 6