3-methyl-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole

• ChemBase ID: 580581
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: c1(c2nc(no2)C)nnn(c1)CCc1ccccc1
• Canonical SMILES: Cc1noc(n1)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C13H13N5O/c1-10-14-13(19-16-10)12-9-18(17-15-12)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
• InChIKey: HAOYDCRUGWXOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-methyl-5-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• Synonyms: 3-methyl-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5836005
• LogD (pH = 7.4): 2.5836008
• Log P: 2.5836008
• Molar Refractivity: 92.6561 cm^3
• Polarizability: 26.565235 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.55
• LOG S: -2.39
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4