3-(pyridin-3-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

• ChemBase ID: 499407
• Molecular Formular: C13H8N4S
• Molecular Mass: 252.29442
• Monoisotopic Mass: 252.04696728
• SMILES: n12c(nnc1c1cnccc1)sc1c2cccc1
• Canonical SMILES: c1ccc(cn1)c1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C13H8N4S/c1-2-6-11-10(5-1)17-12(15-16-13(17)18-11)9-4-3-7-14-8-9/h1-8H
• InChIKey: KKXFVOZAPBCLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• IUPAC Traditional name: 3-(pyridin-3-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• Synonyms: 3-(3-pyridinyl)[1,2,4]triazolo[3,4-b][1,3]benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7551031
• LogD (pH = 7.4): 1.7647561
• Log P: 1.7648809
• Molar Refractivity: 92.7851 cm^3
• Polarizability: 27.999342 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.04
• LOG S: -3.89
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1