4-methoxy-3-{1-[2-(propan-2-ylsulfanyl)ethyl]-1H-1,2,3-triazol-4-yl}phenol

• ChemBase ID: 384107
• Molecular Formular: C14H19N3O2S
• Molecular Mass: 293.38456
• Monoisotopic Mass: 293.11979786
• SMILES: c1(nnn(c1)CCSC(C)C)c1c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1c1nnn(c1)CCSC(C)C)O
• InChI: InChI=1S/C14H19N3O2S/c1-10(2)20-7-6-17-9-13(15-16-17)12-8-11(18)4-5-14(12)19-3/h4-5,8-10,18H,6-7H2,1-3H3
• InChIKey: VKWPKEHVFKKDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{1-[2-(propan-2-ylsulfanyl)ethyl]-1H-1,2,3-triazol-4-yl}phenol
• IUPAC Traditional name: 3-{1-[2-(isopropylsulfanyl)ethyl]-1,2,3-triazol-4-yl}-4-methoxyphenol
• Synonyms: 3-{1-[2-(isopropylthio)ethyl]-1H-1,2,3-triazol-4-yl}-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.531486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9502244
• LogD (pH = 7.4): 2.947087
• Log P: 2.9502654
• Molar Refractivity: 92.9184 cm^3
• Polarizability: 32.526802 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -2.42
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 6