3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 756684
• Molecular Formular: C10H13F3N6O
• Molecular Mass: 290.2450296
• Monoisotopic Mass: 290.11029373
• SMILES: n1(c(nc(n1)CCOC)Cn1cnnc1)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)Cn1cnnc1)CC(F)(F)F
• InChI: InChI=1S/C10H13F3N6O/c1-20-3-2-8-16-9(4-18-6-14-15-7-18)19(17-8)5-10(11,12)13/h6-7H,2-5H2,1H3
• InChIKey: VVHILAFRAGLECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.076304615
• LogD (pH = 7.4): -0.07594654
• Log P: -0.07594197
• Molar Refractivity: 77.3701 cm^3
• Polarizability: 22.94249 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.02
• LOG S: -2.64
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 7