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

• ChemBase ID: 402309
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: n1(c(n[nH]c1=O)C1CC1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)n1c(=O)[nH]nc1C1CC1
• InChI: InChI=1S/C12H12ClN3O2/c1-18-10-5-4-8(6-9(10)13)16-11(7-2-3-7)14-15-12(16)17/h4-7H,2-3H2,1H3,(H,15,17)
• InChIKey: DOYRQZURUNHQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5479162
• LogD (pH = 7.4): 2.5456014
• Log P: 2.5479457
• Molar Refractivity: 66.5071 cm^3
• Polarizability: 25.610947 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -3.51
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 3