4-[4-(oxolan-2-ylmethoxy)phenyl]-4H-1,2,4-triazole

• ChemBase ID: 553699
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(cnnc1)c1ccc(OCC2OCCC2)cc1
• Canonical SMILES: C1COC(C1)COc1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C13H15N3O2/c1-2-13(17-7-1)8-18-12-5-3-11(4-6-12)16-9-14-15-10-16/h3-6,9-10,13H,1-2,7-8H2
• InChIKey: PHCVPWDBJGYKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(oxolan-2-ylmethoxy)phenyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[4-(oxolan-2-ylmethoxy)phenyl]-1,2,4-triazole
• Synonyms: 4-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0367407
• LogD (pH = 7.4): 1.0368747
• Log P: 1.0368764
• Molar Refractivity: 78.9405 cm^3
• Polarizability: 26.377436 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.02
• LOG S: -1.86
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4