8-benzyl-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane

• ChemBase ID: 161633
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: C12N(C(CC(C1)n1c(nnc1C)C(C)C)CC2)Cc1ccccc1
• Canonical SMILES: Cc1nnc(n1C1CC2CCC(C1)N2Cc1ccccc1)C(C)C
• InChI: InChI=1S/C20H28N4/c1-14(2)20-22-21-15(3)24(20)19-11-17-9-10-18(12-19)23(17)13-16-7-5-4-6-8-16/h4-8,14,17-19H,9-13H2,1-3H3
• InChIKey: YHGHRIAZABSSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 8-benzyl-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
• Synonyms: 3-[3-Methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-(phenylmethyl)-(3-exo)-8-azabicyclo[3.2.1]octane; 8-Benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]octane

Database IDs

• CAS Number: 423165-13-3
• PubChem SID: 162255768
• PubChem CID: 9967061

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.44396356
• LogD (pH = 7.4): 0.98301506
• Log P: 2.8842626
• Molar Refractivity: 99.1536 cm^3
• Polarizability: 37.79798 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Solid