1-(4-methoxyphenyl)-5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazole

• ChemBase ID: 635838
• Molecular Formular: C13H12N4O2
• Molecular Mass: 256.25998
• Monoisotopic Mass: 256.09602564
• SMILES: c1(c2onc(c2)C)n(ncn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncnc1c1onc(c1)C
• InChI: InChI=1S/C13H12N4O2/c1-9-7-12(19-16-9)13-14-8-15-17(13)10-3-5-11(18-2)6-4-10/h3-8H,1-2H3
• InChIKey: KXGVZYZDEAUFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-(3-methyl-1,2-oxazol-5-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-(3-methyl-1,2-oxazol-5-yl)-1,2,4-triazole
• Synonyms: 1-(4-methoxyphenyl)-5-(3-methylisoxazol-5-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.655556
• LogD (pH = 7.4): 1.6555603
• Log P: 1.6555604
• Molar Refractivity: 81.0696 cm^3
• Polarizability: 27.074245 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.81
• LOG S: -2.62
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3