2-chloro-5-{1-[2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase ID: 653707
• Molecular Formular: C14H13ClN4S
• Molecular Mass: 304.79782
• Monoisotopic Mass: 304.05494512
• SMILES: n1nn(cc1c1cnc(cc1)Cl)CCc1c(ccs1)C
• Canonical SMILES: Clc1ccc(cn1)c1nnn(c1)CCc1sccc1C
• InChI: InChI=1S/C14H13ClN4S/c1-10-5-7-20-13(10)4-6-19-9-12(17-18-19)11-2-3-14(15)16-8-11/h2-3,5,7-9H,4,6H2,1H3
• InChIKey: HILDDZDNUTWULD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{1-[2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC Traditional name: 2-chloro-5-{1-[2-(3-methylthiophen-2-yl)ethyl]-1,2,3-triazol-4-yl}pyridine
• Synonyms: 2-chloro-5-{1-[2-(3-methyl-2-thienyl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.09929
• LogD (pH = 7.4): 4.0992923
• Log P: 4.0992923
• Molar Refractivity: 93.2009 cm^3
• Polarizability: 31.775684 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -4.03
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 4