2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}benzonitrile

• ChemBase ID: 684569
• Molecular Formular: C13H11N5S
• Molecular Mass: 269.32494
• Monoisotopic Mass: 269.07351638
• SMILES: n12c(sc(n1)c1c(C#N)cccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1ccccc1C#N
• InChI: InChI=1S/C13H11N5S/c1-2-5-11-15-16-13-18(11)17-12(19-13)10-7-4-3-6-9(10)8-14/h3-4,6-7H,2,5H2,1H3
• InChIKey: ZHWJRVKBFCOHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}benzonitrile
• IUPAC Traditional name: 2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}benzonitrile
• Synonyms: 2-(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9712784
• LogD (pH = 7.4): 2.9712813
• Log P: 2.9712813
• Molar Refractivity: 106.3171 cm^3
• Polarizability: 27.79761 Å^3
• Polar Surface Area: 66.87 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: 2.74
• LOG S: -3.77
• Polar Surface Area: 66.87 Å^2
• Rotatable Bonds: 3