N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 633132
• Molecular Formular: C12H10N6O2
• Molecular Mass: 270.2468
• Monoisotopic Mass: 270.08652359
• SMILES: n1c(oc(n1)CNC(=O)c1[nH]nnc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C12H10N6O2/c19-11(9-6-14-18-15-9)13-7-10-16-17-12(20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,19)(H,14,15,18)
• InChIKey: CQEJMBZTAZBWHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1537595
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38998014
• LogD (pH = 7.4): -1.419845
• Log P: -0.30527902
• Molar Refractivity: 81.9218 cm^3
• Polarizability: 26.000067 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.64
• LOG S: -1.93
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 4