3-[1-(2-methanesulfonylethyl)-1H-1,2,3-triazol-4-yl]benzonitrile

• ChemBase ID: 746954
• Molecular Formular: C12H12N4O2S
• Molecular Mass: 276.31428
• Monoisotopic Mass: 276.06809664
• SMILES: n1nn(cc1c1cc(C#N)ccc1)CCS(=O)(=O)C
• Canonical SMILES: N#Cc1cccc(c1)c1nnn(c1)CCS(=O)(=O)C
• InChI: InChI=1S/C12H12N4O2S/c1-19(17,18)6-5-16-9-12(14-15-16)11-4-2-3-10(7-11)8-13/h2-4,7,9H,5-6H2,1H3
• InChIKey: NOOPFYRBPHBWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methanesulfonylethyl)-1H-1,2,3-triazol-4-yl]benzonitrile
• IUPAC Traditional name: 3-[1-(2-methanesulfonylethyl)-1,2,3-triazol-4-yl]benzonitrile
• Synonyms: 3-{1-[2-(methylsulfonyl)ethyl]-1H-1,2,3-triazol-4-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5890935
• LogD (pH = 7.4): 0.5890944
• Log P: 0.58909446
• Molar Refractivity: 81.8716 cm^3
• Polarizability: 28.746887 Å^3
• Polar Surface Area: 88.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.58
• LOG S: -1.98
• Polar Surface Area: 88.64 Å^2
• Rotatable Bonds: 4