3-benzyl-4-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 756450
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1(c(n[nH]c1=O)Cc1ccccc1)CCC
• Canonical SMILES: CCCn1c(Cc2ccccc2)n[nH]c1=O
• InChI: InChI=1S/C12H15N3O/c1-2-8-15-11(13-14-12(15)16)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
• InChIKey: SLQNXUIEQIIJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-benzyl-4-propyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-benzyl-4-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.506581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3774838
• LogD (pH = 7.4): 2.3771737
• Log P: 2.377488
• Molar Refractivity: 62.0568 cm^3
• Polarizability: 23.717203 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: 2.68
• LOG S: -3.07
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 4