3-cyclopropyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 545712
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1(c(n[nH]c1=O)C1CC1)CCc1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1CCc1ccccc1)C1CC1
• InChI: InChI=1S/C13H15N3O/c17-13-15-14-12(11-6-7-11)16(13)9-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,17)
• InChIKey: WMTKKPXTEMADOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-cyclopropyl-4-(2-phenylethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 5-cyclopropyl-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.59
• LOG S: -3.09
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 64.8291 cm^3
• Polarizability: 24.83186 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.185382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.45674
• LogD (pH = 7.4): 2.4560905
• Log P: 2.4567482