6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 543231
• Molecular Formular: C14H16N4S
• Molecular Mass: 272.36864
• Monoisotopic Mass: 272.10956753
• SMILES: n12c(sc(n1)Cc1ccc(cc1)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H16N4S/c1-3-4-12-15-16-14-18(12)17-13(19-14)9-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
• InChIKey: PWZLBWSLGCDVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[(4-methylphenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-(4-methylbenzyl)-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5612378
• LogD (pH = 7.4): 3.5612407
• Log P: 3.5612407
• Molar Refractivity: 99.6977 cm^3
• Polarizability: 28.793846 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.58
• LOG S: -4.24
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 4