3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-[(3-methylphenyl)methyl]urea

• ChemBase ID: 746615
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1cc(ccc1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C14H19N5O/c1-4-12-16-13(18-19(12)3)17-14(20)15-9-11-7-5-6-10(2)8-11/h5-8H,4,9H2,1-3H3,(H2,15,17,18,20)
• InChIKey: YQJIMWBUBMHWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-[(3-methylphenyl)methyl]urea
• IUPAC Traditional name: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-[(3-methylphenyl)methyl]urea
• Synonyms: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(3-methylbenzyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.682825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5827076
• LogD (pH = 7.4): 2.5826867
• Log P: 2.5827081
• Molar Refractivity: 91.2393 cm^3
• Polarizability: 29.005749 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -3.57
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4