1-{[1-(2,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-3,3-dimethylurea

• ChemBase ID: 855435
• Molecular Formular: C12H13Cl2N5O
• Molecular Mass: 314.17052
• Monoisotopic Mass: 313.04971542
• SMILES: n1(c(ncn1)CNC(=O)N(C)C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1ncnc1CNC(=O)N(C)C
• InChI: InChI=1S/C12H13Cl2N5O/c1-18(2)12(20)15-6-11-16-7-17-19(11)10-4-3-8(13)5-9(10)14/h3-5,7H,6H2,1-2H3,(H,15,20)
• InChIKey: UZBMFHQLAUKEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-3,3-dimethylurea
• IUPAC Traditional name: 1-{[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl}-3,3-dimethylurea
• Synonyms: N'-{[1-(2,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7122042
• LogD (pH = 7.4): 1.7122213
• Log P: 1.7122221
• Molar Refractivity: 78.9177 cm^3
• Polarizability: 30.057552 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.63
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3