2-(3-methyl-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase ID: 497504
• Molecular Formular: C14H12N4O2S
• Molecular Mass: 300.33568
• Monoisotopic Mass: 300.06809664
• SMILES: c1(c2c3c(cs2)OCCO3)n(nc(n1)C)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)c1scc2c1OCCO2)c1ccccn1
• InChI: InChI=1S/C14H12N4O2S/c1-9-16-14(18(17-9)11-4-2-3-5-15-11)13-12-10(8-21-13)19-6-7-20-12/h2-5,8H,6-7H2,1H3
• InChIKey: ZJGIRASSBXWQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC Traditional name: 2-(3-methyl-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-triazol-1-yl)pyridine
• Synonyms: 2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -3.81
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.354574
• LogD (pH = 7.4): 2.354619
• Log P: 2.3546197
• Molar Refractivity: 89.3237 cm^3
• Polarizability: 29.993635 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5