3-{[3-(adamantan-1-yl)-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 724553
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: c1(nn(c(n1)CC1CS(=O)(=O)CC1)C(C)C)C12CC3CC(C2)CC(C1)C3
• Canonical SMILES: CC(n1nc(nc1CC1CCS(=O)(=O)C1)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C20H31N3O2S/c1-13(2)23-18(8-14-3-4-26(24,25)12-14)21-19(22-23)20-9-15-5-16(10-20)7-17(6-15)11-20/h13-17H,3-12H2,1-2H3
• InChIKey: YFYJHRSBELLDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(adamantan-1-yl)-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[5-(adamantan-1-yl)-2-isopropyl-1,2,4-triazol-3-yl]methyl}-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(1-adamantyl)-5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-isopropyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Polarizability: 40.513546 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.855482
• LogD (pH = 7.4): 2.8555264
• Log P: 2.855527
• Molar Refractivity: 114.1149 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -4.04