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

• ChemBase ID: 345301
• Molecular Formular: C12H14FN3O
• Molecular Mass: 235.2574632
• Monoisotopic Mass: 235.1120903
• SMILES: n1(c(=O)[nH]nc1CCC)Cc1c(F)cccc1
• Canonical SMILES: CCCc1n[nH]c(=O)n1Cc1ccccc1F
• InChI: InChI=1S/C12H14FN3O/c1-2-5-11-14-15-12(17)16(11)8-9-6-3-4-7-10(9)13/h3-4,6-7H,2,5,8H2,1H3,(H,15,17)
• InChIKey: YZQCKQDCFWIUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.056215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.676086
• LogD (pH = 7.4): 2.675212
• Log P: 2.6760972
• Molar Refractivity: 62.1192 cm^3
• Polarizability: 23.414013 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: 3.02
• LOG S: -3.5
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 4