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

• ChemBase ID: 508085
• Molecular Formular: C13H17N7S
• Molecular Mass: 303.38598
• Monoisotopic Mass: 303.12661458
• SMILES: n12c(sc(n2)CCc2n(cnn2)C)nnc1C1CCCC1
• Canonical SMILES: Cn1cnnc1CCc1sc2n(n1)c(nn2)C1CCCC1
• InChI: InChI=1S/C13H17N7S/c1-19-8-14-15-10(19)6-7-11-18-20-12(9-4-2-3-5-9)16-17-13(20)21-11/h8-9H,2-7H2,1H3
• InChIKey: JKBBRKXQTYGRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0256768
• LogD (pH = 7.4): 1.0265706
• Log P: 1.0265819
• Molar Refractivity: 104.1239 cm^3
• Polarizability: 29.536905 Å^3
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.25
• LOG S: -2.48
• Polar Surface Area: 73.79 Å^2
• Rotatable Bonds: 4