1-(2-methoxyphenyl)-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 689979
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: n1(c(c2nocc2)ncn1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1c1ccon1
• InChI: InChI=1S/C12H10N4O2/c1-17-11-5-3-2-4-10(11)16-12(13-8-14-16)9-6-7-18-15-9/h2-8H,1H3
• InChIKey: VTXOFJVIJHCPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-methoxyphenyl)-5-(1,2-oxazol-3-yl)-1,2,4-triazole
• Synonyms: 5-isoxazol-3-yl-1-(2-methoxyphenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.29
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 1.55

JChem

• Molar Refractivity: 76.2286 cm^3
• Polarizability: 25.318584 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9900376
• LogD (pH = 7.4): 1.9900393
• Log P: 1.9900393