1-[(3-methoxyphenyl)methyl]-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 551022
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(n(ncn1)Cc1cc(OC)ccc1)C1(OCCC1)C
• Canonical SMILES: COc1cccc(c1)Cn1ncnc1C1(C)CCCO1
• InChI: InChI=1S/C15H19N3O2/c1-15(7-4-8-20-15)14-16-11-17-18(14)10-12-5-3-6-13(9-12)19-2/h3,5-6,9,11H,4,7-8,10H2,1-2H3
• InChIKey: PNFVCOBBQXBILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-5-(2-methyloxolan-2-yl)-1,2,4-triazole
• Synonyms: 1-(3-methoxybenzyl)-5-(2-methyltetrahydrofuran-2-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2808354
• LogD (pH = 7.4): 2.2808506
• Log P: 2.280851
• Molar Refractivity: 88.105 cm^3
• Polarizability: 29.29723 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -2.34
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4