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

• ChemBase ID: 722427
• Molecular Formular: C14H14F3N3O
• Molecular Mass: 297.2756696
• Monoisotopic Mass: 297.10889674
• SMILES: n1n(c(nc1C1CC1)COC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCc1nc(nn1c1ccc(cc1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C14H14F3N3O/c1-21-8-12-18-13(9-2-3-9)19-20(12)11-6-4-10(5-7-11)14(15,16)17/h4-7,9H,2-3,8H2,1H3
• InChIKey: AWALBPSPGJHPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-(methoxymethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-(methoxymethyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-(methoxymethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4086804
• LogD (pH = 7.4): 3.4086864
• Log P: 3.4086864
• Molar Refractivity: 72.4852 cm^3
• Polarizability: 26.713202 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.1
• LOG S: -4.02
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4