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

• ChemBase ID: 672882
• Molecular Formular: C14H14N8S
• Molecular Mass: 326.37956
• Monoisotopic Mass: 326.10621349
• SMILES: n12c(sc(n1)c1cc(n3nnnc3C)ccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C14H14N8S/c1-3-5-12-16-17-14-22(12)18-13(23-14)10-6-4-7-11(8-10)21-9(2)15-19-20-21/h4,6-8H,3,5H2,1-2H3
• InChIKey: YBARGVZYBVRRRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-methyl-1-(3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenyl)-1,2,3,4-tetrazole
• Synonyms: 6-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.275671
• LogD (pH = 7.4): 2.275674
• Log P: 2.275674
• Molar Refractivity: 121.9711 cm^3
• Polarizability: 33.072002 Å^3
• Polar Surface Area: 86.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.71
• LOG S: -3.89
• Polar Surface Area: 86.68 Å^2
• Rotatable Bonds: 4