2-{3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 836371
• Molecular Formular: C11H17N3O3S
• Molecular Mass: 271.33598
• Monoisotopic Mass: 271.09906242
• SMILES: n1(c(nc(n1)CCSC)C1COCC1)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)C1COCC1)CC(=O)O
• InChI: InChI=1S/C11H17N3O3S/c1-18-5-3-9-12-11(8-2-4-17-7-8)14(13-9)6-10(15)16/h8H,2-7H2,1H3,(H,15,16)
• InChIKey: YVZCJKLNGYPXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1,2,4-triazol-1-yl}acetic acid
• Synonyms: [3-[2-(methylthio)ethyl]-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7177985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88369554
• LogD (pH = 7.4): -2.4217134
• Log P: 0.77949655
• Molar Refractivity: 80.3621 cm^3
• Polarizability: 26.30576 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -0.72
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6