2-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1,3-thiazole

• ChemBase ID: 683567
• Molecular Formular: C14H9ClN4S
• Molecular Mass: 300.76606
• Monoisotopic Mass: 300.02364499
• SMILES: n12c(nnc1cc(c1c2cc(cc1)Cl)C)c1nccs1
• Canonical SMILES: Clc1ccc2c(c1)n1c(cc2C)nnc1c1nccs1
• InChI: InChI=1S/C14H9ClN4S/c1-8-6-12-17-18-13(14-16-4-5-20-14)19(12)11-7-9(15)2-3-10(8)11/h2-7H,1H3
• InChIKey: CGYVTMFWFYAYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1,3-thiazole
• Synonyms: 8-chloro-5-methyl-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): 2.9965234
• LogD (pH = 7.4): 2.9965494
• Log P: 2.9965496
• Molar Refractivity: 102.6017 cm^3
• Polarizability: 30.931448 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: 3.25
• LOG S: -5.28
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1