1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methylurea

• ChemBase ID: 449472
• Molecular Formular: C13H16ClN5O
• Molecular Mass: 293.75204
• Monoisotopic Mass: 293.10433784
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(Cc1ccccc1Cl)C
• InChI: InChI=1S/C13H16ClN5O/c1-3-19-9-15-12(17-19)16-13(20)18(2)8-10-6-4-5-7-11(10)14/h4-7,9H,3,8H2,1-2H3,(H,16,17,20)
• InChIKey: YREHONUKHAEFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methylurea
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-3-(1-ethyl-1,2,4-triazol-3-yl)-1-methylurea
• Synonyms: N-(2-chlorobenzyl)-N'-(1-ethyl-1H-1,2,4-triazol-3-yl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.641548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4302146
• LogD (pH = 7.4): 2.4301913
• Log P: 2.430215
• Molar Refractivity: 91.5806 cm^3
• Polarizability: 29.229788 Å^3
• Polar Surface Area: 63.05 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: 2.53
• LOG S: -3.5
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4