1-{4-[2-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}-1H-1,2,4-triazole

• ChemBase ID: 638460
• Molecular Formular: C18H13N5O2
• Molecular Mass: 331.32812
• Monoisotopic Mass: 331.10692468
• SMILES: c1(n(c2ccc(n3ncnc3)cc2)ccn1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1nccn1c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H13N5O2/c1-6-16-17(25-12-24-16)9-13(1)18-20-7-8-22(18)14-2-4-15(5-3-14)23-11-19-10-21-23/h1-11H,12H2
• InChIKey: JSQYLRXTAZUJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)imidazol-1-yl]phenyl}-1,2,4-triazole
• Synonyms: 1-{4-[2-(1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]phenyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.357227
• LogD (pH = 7.4): 2.7730837
• Log P: 2.7837129
• Molar Refractivity: 112.4107 cm^3
• Polarizability: 36.3282 Å^3
• Polar Surface Area: 66.99 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: 2.94
• LOG S: -4.13
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 3