3-benzyl-6-(3-methylfuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 494715
• Molecular Formular: C15H12N4OS
• Molecular Mass: 296.34698
• Monoisotopic Mass: 296.07318202
• SMILES: n12c(sc(n1)c1c(cco1)C)nnc2Cc1ccccc1
• Canonical SMILES: Cc1ccoc1c1nn2c(s1)nnc2Cc1ccccc1
• InChI: InChI=1S/C15H12N4OS/c1-10-7-8-20-13(10)14-18-19-12(16-17-15(19)21-14)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
• InChIKey: ZVRQHWQDBPBWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-(3-methylfuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-benzyl-6-(3-methylfuran-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-benzyl-6-(3-methyl-2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3780868
• LogD (pH = 7.4): 3.3780882
• Log P: 3.3780885
• Molar Refractivity: 113.5216 cm^3
• Polarizability: 30.52085 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -4.35
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3