5-ethyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 734614
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: n1c(n[nH]c1CNc1oc(nn1)CC)c1ccccc1
• Canonical SMILES: CCc1nnc(o1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C13H14N6O/c1-2-11-17-19-13(20-11)14-8-10-15-12(18-16-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,19)(H,15,16,18)
• InChIKey: ZKKTZFPKHVGMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-ethyl-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-ethyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.010326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9036907
• LogD (pH = 7.4): 1.8126326
• Log P: 1.9050003
• Molar Refractivity: 87.9305 cm^3
• Polarizability: 27.8298 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -1.71
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5