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

• ChemBase ID: 651486
• Molecular Formular: C14H15N7O2S
• Molecular Mass: 345.3796
• Monoisotopic Mass: 345.10079376
• SMILES: n1(c(nc(n1)CCSC)c1cc(n2cnnc2)ncc1)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)c1ccnc(c1)n1cnnc1)CC(=O)O
• InChI: InChI=1S/C14H15N7O2S/c1-24-5-3-11-18-14(21(19-11)7-13(22)23)10-2-4-15-12(6-10)20-8-16-17-9-20/h2,4,6,8-9H,3,5,7H2,1H3,(H,22,23)
• InChIKey: NERVRXAAFMOHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6126366
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2455219
• LogD (pH = 7.4): -2.6891103
• Log P: 0.39463413
• Molar Refractivity: 123.3485 cm^3
• Polarizability: 33.93458 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.18
• LOG S: -2.79
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 7