1-(3,4-dichlorophenyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 674572
• Molecular Formular: C11H8Cl2N6
• Molecular Mass: 295.12742
• Monoisotopic Mass: 294.01874965
• SMILES: c1(n(ncn1)c1cc(c(cc1)Cl)Cl)Cn1nccn1
• Canonical SMILES: Clc1ccc(cc1Cl)n1ncnc1Cn1nccn1
• InChI: InChI=1S/C11H8Cl2N6/c12-9-2-1-8(5-10(9)13)19-11(14-7-17-19)6-18-15-3-4-16-18/h1-5,7H,6H2
• InChIKey: JQGHDTBSPCQPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1303926
• LogD (pH = 7.4): 2.130433
• Log P: 2.1304336
• Molar Refractivity: 84.975 cm^3
• Polarizability: 27.640373 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.33
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3