6-[(5-fluoro-2-methylphenyl)methyl]-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 516285
• Molecular Formular: C14H15FN4S
• Molecular Mass: 290.3591032
• Monoisotopic Mass: 290.10014572
• SMILES: n12c(sc(n2)Cc2c(ccc(c2)F)C)nnc1C(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cc1nn2c(s1)nnc2C(C)C)C
• InChI: InChI=1S/C14H15FN4S/c1-8(2)13-16-17-14-19(13)18-12(20-14)7-10-6-11(15)5-4-9(10)3/h4-6,8H,7H2,1-3H3
• InChIKey: QYXRYUYLNRVIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(5-fluoro-2-methylphenyl)methyl]-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[(5-fluoro-2-methylphenyl)methyl]-3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-(5-fluoro-2-methylbenzyl)-3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.802358
• LogD (pH = 7.4): 3.8023603
• Log P: 3.8023603
• Molar Refractivity: 99.8876 cm^3
• Polarizability: 28.506044 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.44
• LOG S: -4.26
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 3