6-(2-phenoxyethyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 572812
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: n12c(sc(n1)CCOc1ccccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CCOc1ccccc1
• InChI: InChI=1S/C14H16N4OS/c1-2-6-12-15-16-14-18(12)17-13(20-14)9-10-19-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
• InChIKey: XNALMQIJOFVQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-phenoxyethyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-(2-phenoxyethyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-(2-phenoxyethyl)-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.967393
• LogD (pH = 7.4): 2.9673958
• Log P: 2.9673958
• Molar Refractivity: 100.5961 cm^3
• Polarizability: 29.570522 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -4.09
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 6