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

• ChemBase ID: 736696
• Molecular Formular: C15H16N4O2S2
• Molecular Mass: 348.44314
• Monoisotopic Mass: 348.07146777
• SMILES: S(=O)(=O)(c1sccc1)NCc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=S(=O)(c1cccs1)NCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H16N4O2S2/c20-23(21,15-7-4-10-22-15)16-11-14-17-13(18-19-14)9-8-12-5-2-1-3-6-12/h1-7,10,16H,8-9,11H2,(H,17,18,19)
• InChIKey: JMSVWESWBCDSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.1745615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9121718
• LogD (pH = 7.4): 2.8468125
• Log P: 2.9130971
• Molar Refractivity: 90.1267 cm^3
• Polarizability: 34.813484 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: 2.21
• LOG S: -3.63
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6