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

• ChemBase ID: 864143
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(c(n[nH]c1=O)C1CC1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1c(=O)[nH]nc1C1CC1
• InChI: InChI=1S/C13H15N3O2/c1-8-7-10(18-2)5-6-11(8)16-12(9-3-4-9)14-15-13(16)17/h5-7,9H,3-4H2,1-2H3,(H,15,17)
• InChIKey: TYXBKJLDYAEWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4572928
• LogD (pH = 7.4): 2.4549768
• Log P: 2.4573224
• Molar Refractivity: 66.7435 cm^3
• Polarizability: 25.432192 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.26
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3