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

• ChemBase ID: 572996
• Molecular Formular: C13H13ClN6
• Molecular Mass: 288.73552
• Monoisotopic Mass: 288.08902213
• SMILES: n1(c(ncn1)CCc1nc([nH]n1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncnc1CCc1n[nH]c(n1)C
• InChI: InChI=1S/C13H13ClN6/c1-9-17-12(19-18-9)5-6-13-15-8-16-20(13)11-4-2-3-10(14)7-11/h2-4,7-8H,5-6H2,1H3,(H,17,18,19)
• InChIKey: RIVAPJQGDOUVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(3-chlorophenyl)-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole
• Synonyms: 1-(3-chlorophenyl)-5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9002495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3519077
• LogD (pH = 7.4): 2.353175
• Log P: 2.353326
• Molar Refractivity: 79.0735 cm^3
• Polarizability: 29.216969 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -2.83
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4