3-cyclopentyl-6-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 485836
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: n12c(sc(n2)Cc2c(OC)cccc2)nnc1C1CCCC1
• Canonical SMILES: COc1ccccc1Cc1nn2c(s1)nnc2C1CCCC1
• InChI: InChI=1S/C16H18N4OS/c1-21-13-9-5-4-8-12(13)10-14-19-20-15(11-6-2-3-7-11)17-18-16(20)22-14/h4-5,8-9,11H,2-3,6-7,10H2,1H3
• InChIKey: MMIMNEXYJDDLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-6-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-cyclopentyl-6-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-cyclopentyl-6-(2-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.413975
• LogD (pH = 7.4): 3.4139771
• Log P: 3.4139771
• Molar Refractivity: 108.493 cm^3
• Polarizability: 32.5191 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: 3.46
• LOG S: -4.45
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 4