5-[1-(benzenesulfonyl)cyclopropyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 522578
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: C1(S(=O)(=O)c2ccccc2)(c2nc(n[nH]2)CCc2ccccc2)CC1
• Canonical SMILES: O=S(=O)(C1(CC1)c1[nH]nc(n1)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c23-25(24,16-9-5-2-6-10-16)19(13-14-19)18-20-17(21-22-18)12-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,21,22)
• InChIKey: XVAWIMDXDBPJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(benzenesulfonyl)cyclopropyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[1-(benzenesulfonyl)cyclopropyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 3-(2-phenylethyl)-5-[1-(phenylsulfonyl)cyclopropyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.826178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9337127
• LogD (pH = 7.4): 3.802036
• Log P: 3.9357285
• Molar Refractivity: 97.812 cm^3
• Polarizability: 37.898243 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.66
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6