6-[1-(4-chloro-2-methylphenoxy)ethyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 745383
• Molecular Formular: C15H15ClN4OS
• Molecular Mass: 334.8238
• Monoisotopic Mass: 334.0655098
• SMILES: n12c(sc(n1)C(Oc1c(cc(cc1)Cl)C)C)nnc2C1CC1
• Canonical SMILES: Clc1ccc(c(c1)C)OC(c1nn2c(s1)nnc2C1CC1)C
• InChI: InChI=1S/C15H15ClN4OS/c1-8-7-11(16)5-6-12(8)21-9(2)14-19-20-13(10-3-4-10)17-18-15(20)22-14/h5-7,9-10H,3-4H2,1-2H3
• InChIKey: ATGBBSBRBVZMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(4-chloro-2-methylphenoxy)ethyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[1-(4-chloro-2-methylphenoxy)ethyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-[1-(4-chloro-2-methylphenoxy)ethyl]-3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.051303
• LogD (pH = 7.4): 4.0513053
• Log P: 4.0513053
• Molar Refractivity: 108.4079 cm^3
• Polarizability: 32.602367 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -4.52
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 4