3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 729545
• Molecular Formular: C17H16FN3O
• Molecular Mass: 297.3268432
• Monoisotopic Mass: 297.12774037
• SMILES: n1(c(n[nH]c1=O)Cc1c(F)cccc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Cn1c(n[nH]c1=O)Cc1ccccc1F
• InChI: InChI=1S/C17H16FN3O/c1-12-6-2-3-8-14(12)11-21-16(19-20-17(21)22)10-13-7-4-5-9-15(13)18/h2-9H,10-11H2,1H3,(H,20,22)
• InChIKey: GSTQOIPWLQWCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[(2-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-fluorobenzyl)-4-(2-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.104802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.878744
• LogD (pH = 7.4): 3.877962
• Log P: 3.878754
• Molar Refractivity: 82.6544 cm^3
• Polarizability: 31.050196 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.98
• LOG S: -4.77
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 4