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

• ChemBase ID: 768411
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: n1(c(nc(n1)C)CCCn1ncnc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1CCCn1cncn1)C)C
• InChI: InChI=1S/C16H20N6/c1-12-6-7-13(2)15(9-12)22-16(19-14(3)20-22)5-4-8-21-11-17-10-18-21/h6-7,9-11H,4-5,8H2,1-3H3
• InChIKey: HKHPBODLDYOWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.779966
• LogD (pH = 7.4): 2.780489
• Log P: 2.7804956
• Molar Refractivity: 99.7721 cm^3
• Polarizability: 32.695267 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.81
• LOG S: -3.76
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5