3-(3-methoxyphenyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-oxadiazole

• ChemBase ID: 548203
• Molecular Formular: C15H12N6O2
• Molecular Mass: 308.29478
• Monoisotopic Mass: 308.10217365
• SMILES: c12n(ncn1)cc(cn2)Cc1nc(no1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C15H12N6O2/c1-22-12-4-2-3-11(6-12)14-19-13(23-20-14)5-10-7-16-15-17-9-18-21(15)8-10/h2-4,6-9H,5H2,1H3
• InChIKey: KMSAAZBKOSPGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(3-methoxyphenyl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-oxadiazole
• Synonyms: 6-{[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.5
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 0
• Log P: 1.23

JChem

• Molar Refractivity: 105.2579 cm^3
• Polarizability: 30.812178 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.300595
• LogD (pH = 7.4): 2.3005962
• Log P: 2.3005962