3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 374608
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(n(nc(n1)CCOC)Cc1cc(ccc1)C)Cn1nncc1
• Canonical SMILES: COCCc1nn(c(n1)Cn1nncc1)Cc1cccc(c1)C
• InChI: InChI=1S/C16H20N6O/c1-13-4-3-5-14(10-13)11-22-16(12-21-8-7-17-20-21)18-15(19-22)6-9-23-2/h3-5,7-8,10H,6,9,11-12H2,1-2H3
• InChIKey: DSYACARVHNZWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]-5-(1,2,3-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-{[3-(2-methoxyethyl)-1-(3-methylbenzyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 110.7665 cm^3
• Polarizability: 32.80862 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1035209
• LogD (pH = 7.4): 2.1036081
• Log P: 2.1036093

供应商提供(Chembridge)

• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -2.74