N-{4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethane-1-sulfonamide

• ChemBase ID: 590712
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: n1c([nH]nc1CCc1ccccc1)c1ccc(NS(=O)(=O)CC)cc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-2-25(23,24)22-16-11-9-15(10-12-16)18-19-17(20-21-18)13-8-14-6-4-3-5-7-14/h3-7,9-12,22H,2,8,13H2,1H3,(H,19,20,21)
• InChIKey: VWVAFBYHIOGTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{4-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]phenyl}ethanesulfonamide
• Synonyms: N-{4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.839346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4547114
• LogD (pH = 7.4): 3.4400923
• Log P: 3.4550152
• Molar Refractivity: 109.524 cm^3
• Polarizability: 38.622223 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.51
• LOG S: -4.8
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6