3,5-dimethyl-1-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)-1H-1,2,4-triazole

• ChemBase ID: 351299
• Molecular Formular: C13H19N7S
• Molecular Mass: 305.40186
• Monoisotopic Mass: 305.14226464
• SMILES: n12c(sc(n1)C(Cn1nc(nc1C)C)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C13H19N7S/c1-5-6-11-15-16-13-20(11)18-12(21-13)8(2)7-19-10(4)14-9(3)17-19/h8H,5-7H2,1-4H3
• InChIKey: JMNMFOQTXTVFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3,5-dimethyl-1-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)-1,2,4-triazole
• Synonyms: 6-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-1-methylethyl]-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9983993
• LogD (pH = 7.4): 1.999329
• Log P: 1.9993409
• Molar Refractivity: 115.85 cm^3
• Polarizability: 30.163536 Å^3
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.42
• LOG S: -2.64
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 5