3-benzyl-5-(but-3-en-1-yl)-1H-1,2,4-triazole

• ChemBase ID: 847970
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1c(n[nH]c1CCC=C)Cc1ccccc1
• Canonical SMILES: C=CCCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C13H15N3/c1-2-3-9-12-14-13(16-15-12)10-11-7-5-4-6-8-11/h2,4-8H,1,3,9-10H2,(H,14,15,16)
• InChIKey: OVISOIJTUQVXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-(but-3-en-1-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-(but-3-en-1-yl)-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-but-3-en-1-yl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.994798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3944619
• LogD (pH = 7.4): 3.3939743
• Log P: 3.3950531
• Molar Refractivity: 66.5795 cm^3
• Polarizability: 24.662811 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: 2.93
• LOG S: -3.26
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5