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

• ChemBase ID: 548087
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: n1c(noc1C)c1ccc(Cn2cnnc2)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)Cn1cnnc1
• InChI: InChI=1S/C12H11N5O/c1-9-15-12(16-18-9)11-4-2-10(3-5-11)6-17-7-13-14-8-17/h2-5,7-8H,6H2,1H3
• InChIKey: SSNWDHWWHDURQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.020818
• LogD (pH = 7.4): 1.0210711
• Log P: 1.0210743
• Molar Refractivity: 79.2062 cm^3
• Polarizability: 24.776838 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.26
• LOG S: -2.49
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 3