5-(2-methyloxolan-2-yl)-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 580179
• Molecular Formular: C14H16F3N3OS
• Molecular Mass: 331.3565496
• Monoisotopic Mass: 331.09661781
• SMILES: n1(c(nc(n1)Cc1sccc1)C1(OCCC1)C)CC(F)(F)F
• Canonical SMILES: FC(Cn1nc(nc1C1(C)CCCO1)Cc1cccs1)(F)F
• InChI: InChI=1S/C14H16F3N3OS/c1-13(5-3-6-21-13)12-18-11(8-10-4-2-7-22-10)19-20(12)9-14(15,16)17/h2,4,7H,3,5-6,8-9H2,1H3
• InChIKey: UPRDUPVMSWYFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyloxolan-2-yl)-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(2-methyloxolan-2-yl)-3-(thiophen-2-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 5-(2-methyltetrahydrofuran-2-yl)-3-(2-thienylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6467347
• LogD (pH = 7.4): 3.6467419
• Log P: 3.6467419
• Molar Refractivity: 88.7155 cm^3
• Polarizability: 28.475784 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: 2.62
• LOG S: -3.85
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5