2-phenyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1,3,4-oxadiazole

• ChemBase ID: 607624
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: n1c(oc(n1)Cn1cnnc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc(o1)Cn1cnnc1
• InChI: InChI=1S/C11H9N5O/c1-2-4-9(5-3-1)11-15-14-10(17-11)6-16-7-12-13-8-16/h1-5,7-8H,6H2
• InChIKey: ZGWIPOPGISXSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-phenyl-5-(1,2,4-triazol-4-ylmethyl)-1,3,4-oxadiazole
• Synonyms: 2-phenyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1,3,4-oxadiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.06
• LOG S: -1.26
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 74.0925 cm^3
• Polarizability: 23.022491 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.078392
• LogD (pH = 7.4): -0.078153305
• Log P: -0.07815026