3-cyclopropyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 835796
• Molecular Formular: C13H12N4OS
• Molecular Mass: 272.32558
• Monoisotopic Mass: 272.07318202
• SMILES: n12c(sc(n2)COc2ccccc2)nnc1C1CC1
• Canonical SMILES: C1CC1c1nnc2n1nc(s2)COc1ccccc1
• InChI: InChI=1S/C13H12N4OS/c1-2-4-10(5-3-1)18-8-11-16-17-12(9-6-7-9)14-15-13(17)19-11/h1-5,9H,6-8H2
• InChIKey: YCEJATUCRYTWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3650727
• LogD (pH = 7.4): 2.3650749
• Log P: 2.3650749
• Molar Refractivity: 94.068 cm^3
• Polarizability: 27.102 Å^3
• Polar Surface Area: 52.31 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -2.78
• Polar Surface Area: 52.31 Å^2