3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}urea

• ChemBase ID: 406746
• Molecular Formular: C13H14F3N5O
• Molecular Mass: 313.2783696
• Monoisotopic Mass: 313.11504475
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O/c1-8-18-11(20-21(8)2)19-12(22)17-7-9-4-3-5-10(6-9)13(14,15)16/h3-6H,7H2,1-2H3,(H2,17,19,20,22)
• InChIKey: OJQYXQWREXIJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}urea
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-3-yl)-1-{[3-(trifluoromethyl)phenyl]methyl}urea
• Synonyms: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-[3-(trifluoromethyl)benzyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.74
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.64

JChem

• Molar Refractivity: 87.5449 cm^3
• Polarizability: 26.658272 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.684081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2465987
• LogD (pH = 7.4): 2.246578
• Log P: 2.2465994