3-(2-{1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 703239
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: n1(c(ncn1)CCc1n(cnn1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncnc1CCc1nncn1C
• InChI: InChI=1S/C15H18N6O/c1-20-11-17-19-15(20)8-7-14-16-10-18-21(14)9-12-3-5-13(22-2)6-4-12/h3-6,10-11H,7-9H2,1-2H3
• InChIKey: CXNYHUDEQRPNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-{2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}ethyl)-4-methyl-1,2,4-triazole
• Synonyms: 1-(4-methoxybenzyl)-5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6921951
• LogD (pH = 7.4): 0.6937069
• Log P: 0.6937262
• Molar Refractivity: 96.468 cm^3
• Polarizability: 30.961002 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.56
• LOG S: -1.85
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6