3-propyl-6-[(3,4,5-trimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 433414
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: n12c(sc(n1)Cc1cc(c(c(c1)OC)OC)OC)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C16H20N4O3S/c1-5-6-13-17-18-16-20(13)19-14(24-16)9-10-7-11(21-2)15(23-4)12(8-10)22-3/h7-8H,5-6,9H2,1-4H3
• InChIKey: WFAWONMKSZJRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-6-[(3,4,5-trimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-propyl-6-[(3,4,5-trimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-propyl-6-(3,4,5-trimethoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5748026
• LogD (pH = 7.4): 2.5748055
• Log P: 2.5748055
• Molar Refractivity: 114.0461 cm^3
• Polarizability: 34.65584 Å^3
• Polar Surface Area: 70.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.56
• LOG S: -3.93
• Polar Surface Area: 70.77 Å^2
• Rotatable Bonds: 7