2-{[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1,3-thiazole

• ChemBase ID: 529458
• Molecular Formular: C13H8N4S
• Molecular Mass: 252.29442
• Monoisotopic Mass: 252.04696728
• SMILES: c1(n2c(nn1)ccc1c2cccc1)c1nccs1
• Canonical SMILES: c1csc(n1)c1nnc2n1c1ccccc1cc2
• InChI: InChI=1S/C13H8N4S/c1-2-4-10-9(3-1)5-6-11-15-16-12(17(10)11)13-14-7-8-18-13/h1-8H
• InChIKey: OQWUXTBVITVWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1,3-thiazole
• Synonyms: 1-(1,3-thiazol-2-yl)[1,2,4]triazolo[4,3-a]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8790578
• LogD (pH = 7.4): 1.8790833
• Log P: 1.8790835
• Molar Refractivity: 92.7557 cm^3
• Polarizability: 27.299236 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