1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea

• ChemBase ID: 772144
• Molecular Formular: C13H16ClN5O3
• Molecular Mass: 325.75084
• Monoisotopic Mass: 325.09416708
• SMILES: n1(c2c(cc(NC(=O)NCCOCCO)cc2)Cl)ncnc1
• Canonical SMILES: OCCOCCNC(=O)Nc1ccc(c(c1)Cl)n1cncn1
• InChI: InChI=1S/C13H16ClN5O3/c14-11-7-10(1-2-12(11)19-9-15-8-17-19)18-13(21)16-3-5-22-6-4-20/h1-2,7-9,20H,3-6H2,(H2,16,18,21)
• InChIKey: AJHFSLQCIFETRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
• IUPAC Traditional name: 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
• Synonyms: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-N'-[2-(2-hydroxyethoxy)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220286
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.36725768
• LogD (pH = 7.4): 0.36735147
• Log P: 0.36735272
• Molar Refractivity: 84.1708 cm^3
• Polarizability: 31.357815 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.57
• LOG S: -2.06
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7