2-[(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 506369
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: N1(C(=O)c2c(C1=O)cccc2)Cc1n(nc(n1)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(n1)CN1C(=O)c2c(C1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C18H14N4O2/c1-12-19-16(22(20-12)13-7-3-2-4-8-13)11-21-17(23)14-9-5-6-10-15(14)18(21)24/h2-10H,11H2,1H3
• InChIKey: UJXGOUMPGJQJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[(5-methyl-2-phenyl-1,2,4-triazol-3-yl)methyl]isoindole-1,3-dione
• Synonyms: 2-[(3-methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.512666
• LogD (pH = 7.4): 2.5126812
• Log P: 2.5126815
• Molar Refractivity: 90.3113 cm^3
• Polarizability: 33.518288 Å^3
• Polar Surface Area: 68.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -4.17
• Polar Surface Area: 68.09 Å^2