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

• ChemBase ID: 655362
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: n12c(sc(n1)CCc1c(OC)cccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CCc1ccccc1OC
• InChI: InChI=1S/C15H18N4OS/c1-3-6-13-16-17-15-19(13)18-14(21-15)10-9-11-7-4-5-8-12(11)20-2/h4-5,7-8H,3,6,9-10H2,1-2H3
• InChIKey: FSCDZROZCIWPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(2-methoxyphenyl)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[2-(2-methoxyphenyl)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-[2-(2-methoxyphenyl)ethyl]-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): 3.3347137
• LogD (pH = 7.4): 3.3347168
• Log P: 3.3347168
• Molar Refractivity: 105.7207 cm^3
• Polarizability: 31.329138 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: 3.45
• LOG S: -4.35
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 6