3-cyclopropyl-6-[3-(thiophen-2-yl)propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 746742
• Molecular Formular: C13H14N4S2
• Molecular Mass: 290.40706
• Monoisotopic Mass: 290.06598847
• SMILES: n12c(sc(n2)CCCc2sccc2)nnc1C1CC1
• Canonical SMILES: C(Cc1cccs1)Cc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C13H14N4S2/c1(3-10-4-2-8-18-10)5-11-16-17-12(9-6-7-9)14-15-13(17)19-11/h2,4,8-9H,1,3,5-7H2
• InChIKey: HWTDCFGVQZVESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-6-[3-(thiophen-2-yl)propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-cyclopropyl-6-[3-(thiophen-2-yl)propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-cyclopropyl-6-[3-(2-thienyl)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): 3.4845276
• LogD (pH = 7.4): 3.4845297
• Log P: 3.4845297
• Molar Refractivity: 99.0737 cm^3
• Polarizability: 28.61152 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -3.5
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 5