2-phenyl-1-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazole

• ChemBase ID: 695883
• Molecular Formular: C16H16N6S
• Molecular Mass: 324.40344
• Monoisotopic Mass: 324.11571554
• SMILES: n12c(sc(n1)Cn1c(ncc1)c1ccccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C16H16N6S/c1-2-6-13-18-19-16-22(13)20-14(23-16)11-21-10-9-17-15(21)12-7-4-3-5-8-12/h3-5,7-10H,2,6,11H2,1H3
• InChIKey: FTRXNLAUSBBURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1H-imidazole
• IUPAC Traditional name: 2-phenyl-1-({3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)imidazole
• Synonyms: 6-[(2-phenyl-1H-imidazol-1-yl)methyl]-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4482846
• LogD (pH = 7.4): 2.9987736
• Log P: 3.0180306
• Molar Refractivity: 122.3866 cm^3
• Polarizability: 34.108902 Å^3
• Polar Surface Area: 60.9 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -3.92
• Polar Surface Area: 60.9 Å^2