4-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-4H-1,2,4-triazole

• ChemBase ID: 764212
• Molecular Formular: C14H18N6
• Molecular Mass: 270.33292
• Monoisotopic Mass: 270.15929461
• SMILES: C12(n3cnnc3)CC3(n4ncnc4)CC(C2)CC(C1)C3
• Canonical SMILES: c1ncn(n1)C12CC3CC(C1)CC(C2)(C3)n1cnnc1
• InChI: InChI=1S/C14H18N6/c1-11-2-13(19-9-16-17-10-19)3-12(1)5-14(4-11,6-13)20-8-15-7-18-20/h7-12H,1-6H2
• InChIKey: HVZCHXFUPSKWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[3-(1,2,4-triazol-1-yl)adamantan-1-yl]-1,2,4-triazole
• Synonyms: 1-[3-(4H-1,2,4-triazol-4-yl)-1-adamantyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.05410922
• LogD (pH = 7.4): 0.054562896
• Log P: 0.054568682
• Molar Refractivity: 87.2552 cm^3
• Polarizability: 27.88032 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.13
• LOG S: -2.59
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 2