6-[methoxy(phenyl)methyl]-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 664354
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: n12c(sc(n1)C(c1ccccc1)OC)nnc2C(C)C
• Canonical SMILES: COC(c1sc2n(n1)c(nn2)C(C)C)c1ccccc1
• InChI: InChI=1S/C14H16N4OS/c1-9(2)12-15-16-14-18(12)17-13(20-14)11(19-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3
• InChIKey: NAKYTJWLDNOYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[methoxy(phenyl)methyl]-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-isopropyl-6-[methoxy(phenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-isopropyl-6-[methoxy(phenyl)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0742028
• LogD (pH = 7.4): 3.074205
• Log P: 3.074205
• Molar Refractivity: 100.7194 cm^3
• Polarizability: 29.662415 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: 3.24
• LOG S: -4.07
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 4