3-(methoxymethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-1,2,4-triazole

• ChemBase ID: 575637
• Molecular Formular: C13H12F3N3O
• Molecular Mass: 283.2490896
• Monoisotopic Mass: 283.09324668
• SMILES: n1c(n[nH]c1/C=C/c1ccc(C(F)(F)F)cc1)COC
• Canonical SMILES: COCc1n[nH]c(n1)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H12F3N3O/c1-20-8-12-17-11(18-19-12)7-4-9-2-5-10(6-3-9)13(14,15)16/h2-7H,8H2,1H3,(H,17,18,19)/b7-4+
• InChIKey: ZSKABSKPIKYPCR-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(methoxymethyl)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-1,2,4-triazole
• Synonyms: 3-(methoxymethyl)-5-{(E)-2-[4-(trifluoromethyl)phenyl]vinyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.148854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6075387
• LogD (pH = 7.4): 3.5394213
• Log P: 3.6085048
• Molar Refractivity: 70.8279 cm^3
• Polarizability: 24.93842 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -3.87
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5