4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4H-1,2,4-triazole

• ChemBase ID: 790553
• Molecular Formular: C13H19N3
• Molecular Mass: 217.31006
• Monoisotopic Mass: 217.15789762
• SMILES: [C@@H]12C([C@H](C2)CC=C1CCn1cnnc1)(C)C
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CCn1cnnc1
• InChI: InChI=1S/C13H19N3/c1-13(2)11-4-3-10(12(13)7-11)5-6-16-8-14-15-9-16/h3,8-9,11-12H,4-7H2,1-2H3/t11-,12-/m0/s1
• InChIKey: IZOFPRLZXIXVEA-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1,2,4-triazole
• Synonyms: 4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Polarizability: 24.739637 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4458525
• LogD (pH = 7.4): 1.4461253
• Log P: 1.4461287
• Molar Refractivity: 67.1164 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 2.26
• LOG S: -2.71