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

• ChemBase ID: 790277
• Molecular Formular: C12H11ClF3N3O2
• Molecular Mass: 321.6828496
• Monoisotopic Mass: 321.04918895
• SMILES: n1(c2cc(ccc2OC)Cl)c(=O)[nH]nc1CCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1n1c(CCC(F)(F)F)n[nH]c1=O)Cl
• InChI: InChI=1S/C12H11ClF3N3O2/c1-21-9-3-2-7(13)6-8(9)19-10(17-18-11(19)20)4-5-12(14,15)16/h2-3,6H,4-5H2,1H3,(H,18,20)
• InChIKey: UGMCYAARDLVBDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.343993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.103358
• LogD (pH = 7.4): 3.098874
• Log P: 3.1034155
• Molar Refractivity: 69.1191 cm^3
• Polarizability: 25.839252 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.27
• LOG S: -2.63
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4