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

• ChemBase ID: 517511
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c1(c2c(nc[nH]2)C)n(cnn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cnnc1c1[nH]cnc1C
• InChI: InChI=1S/C13H13N5O/c1-9-12(15-7-14-9)13-17-16-8-18(13)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3,(H,14,15)
• InChIKey: URMZFCXQWXYIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.676083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3457777
• LogD (pH = 7.4): 0.57186437
• Log P: 0.5759589
• Molar Refractivity: 93.2112 cm^3
• Polarizability: 27.89537 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -3.38
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3