1-benzyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 657721
• Molecular Formular: C13H14N6
• Molecular Mass: 254.29046
• Monoisotopic Mass: 254.12799448
• SMILES: c1(n(ncn1)Cc1ccccc1)C(n1ncnc1)C
• Canonical SMILES: CC(c1ncnn1Cc1ccccc1)n1cncn1
• InChI: InChI=1S/C13H14N6/c1-11(19-10-14-8-16-19)13-15-9-17-18(13)7-12-5-3-2-4-6-12/h2-6,8-11H,7H2,1H3
• InChIKey: OCFIOCHNJWUTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5465009
• LogD (pH = 7.4): 1.5467998
• Log P: 1.5468036
• Molar Refractivity: 95.2591 cm^3
• Polarizability: 26.735193 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: -1.59
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4