3-{2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}pyridine

• ChemBase ID: 595745
• Molecular Formular: C13H15N5S
• Molecular Mass: 273.3567
• Monoisotopic Mass: 273.10481651
• SMILES: n12c(sc(n2)CCc2cnccc2)nnc1C(C)C
• Canonical SMILES: CC(c1nnc2n1nc(s2)CCc1cccnc1)C
• InChI: InChI=1S/C13H15N5S/c1-9(2)12-15-16-13-18(12)17-11(19-13)6-5-10-4-3-7-14-8-10/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: YFEODZJGHIYXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}pyridine
• IUPAC Traditional name: 3-(2-{3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)pyridine
• Synonyms: 3-isopropyl-6-(2-pyridin-3-ylethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1061203
• LogD (pH = 7.4): 2.3680224
• Log P: 2.3731332
• Molar Refractivity: 97.0741 cm^3
• Polarizability: 27.917665 Å^3
• Polar Surface Area: 55.97 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: 1.86
• LOG S: -1.48
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 4