2-{5-[6-(dimethylamino)pyridin-3-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 482410
• Molecular Formular: C14H21N5OS
• Molecular Mass: 307.41444
• Monoisotopic Mass: 307.14668132
• SMILES: c1(nc(nn1CCO)CCSC)c1cnc(N(C)C)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(nc1)N(C)C)CCSC
• InChI: InChI=1S/C14H21N5OS/c1-18(2)13-5-4-11(10-15-13)14-16-12(6-9-21-3)17-19(14)7-8-20/h4-5,10,20H,6-9H2,1-3H3
• InChIKey: GNHFRSUUPYDFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[6-(dimethylamino)pyridin-3-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[6-(dimethylamino)pyridin-3-yl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-{5-[6-(dimethylamino)pyridin-3-yl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9062182
• LogD (pH = 7.4): 2.1081944
• Log P: 2.11153
• Molar Refractivity: 109.8202 cm^3
• Polarizability: 33.17416 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.14
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 7