3-benzyl-5-[2-(thiophen-2-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 856387
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: n1c(n[nH]c1CCc1sccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)CCc1cccs1
• InChI: InChI=1S/C15H15N3S/c1-2-5-12(6-3-1)11-15-16-14(17-18-15)9-8-13-7-4-10-19-13/h1-7,10H,8-9,11H2,(H,16,17,18)
• InChIKey: QPGANDWMOCAFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[2-(thiophen-2-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-[2-(thiophen-2-yl)ethyl]-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-[2-(2-thienyl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.050126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.300525
• LogD (pH = 7.4): 4.3001924
• Log P: 4.3011436
• Molar Refractivity: 79.0733 cm^3
• Polarizability: 29.37222 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.88
• LOG S: -4.48
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5