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

• ChemBase ID: 495424
• Molecular Formular: C13H13ClN4S
• Molecular Mass: 292.78712
• Monoisotopic Mass: 292.05494512
• SMILES: n12c(sc(n1)Cc1c(Cl)cccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cc1ccccc1Cl
• InChI: InChI=1S/C13H13ClN4S/c1-2-5-11-15-16-13-18(11)17-12(19-13)8-9-6-3-4-7-10(9)14/h3-4,6-7H,2,5,8H2,1H3
• InChIKey: QBJRPLSLCOPFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-chlorophenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[(2-chlorophenyl)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-(2-chlorobenzyl)-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): 3.6518612
• LogD (pH = 7.4): 3.651864
• Log P: 3.651864
• Molar Refractivity: 99.4613 cm^3
• Polarizability: 28.936943 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: 3.71
• LOG S: -4.5
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 4