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

• ChemBase ID: 862301
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c(onc1)C
• Canonical SMILES: Cc1oncc1c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H14N4O/c1-10-12(9-15-19-10)14-16-13(17-18-14)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,16,17,18)
• InChIKey: YHTUNNMGUVYFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.709929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0467155
• LogD (pH = 7.4): 3.0268285
• Log P: 3.0470006
• Molar Refractivity: 84.5601 cm^3
• Polarizability: 27.402954 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -2.91
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 4