5-(4-methylphenoxymethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 760360
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: n1c([nH]nc1CCc1ccccc1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H19N3O/c1-14-7-10-16(11-8-14)22-13-18-19-17(20-21-18)12-9-15-5-3-2-4-6-15/h2-8,10-11H,9,12-13H2,1H3,(H,19,20,21)
• InChIKey: RJTDNTVRHXJQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenoxymethyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(4-methylphenoxymethyl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-[(4-methylphenoxy)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6842813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.569098
• LogD (pH = 7.4): 4.396429
• Log P: 4.5718756
• Molar Refractivity: 88.3108 cm^3
• Polarizability: 33.254845 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -4.86
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6