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

• ChemBase ID: 319626
• Molecular Formular: C13H17N7S
• Molecular Mass: 303.38598
• Monoisotopic Mass: 303.12661458
• SMILES: n12c(sc(n2)CCCn2ncnc2)nnc1C1CCCC1
• Canonical SMILES: C(Cn1ncnc1)Cc1sc2n(n1)c(nn2)C1CCCC1
• InChI: InChI=1S/C13H17N7S/c1-2-5-10(4-1)12-16-17-13-20(12)18-11(21-13)6-3-7-19-9-14-8-15-19/h8-10H,1-7H2
• InChIKey: FGBAWVHTGFCODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.22
• LOG S: -2.46
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 114.3387 cm^3
• Polarizability: 29.602264 Å^3
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6786504
• LogD (pH = 7.4): 1.6788946
• Log P: 1.6788977