N-ethyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 502578
• Molecular Formular: C13H14F3N5O
• Molecular Mass: 313.2783696
• Monoisotopic Mass: 313.11504475
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(CC(F)(F)F)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1nnn(n1)C)CC(F)(F)F
• InChI: InChI=1S/C13H14F3N5O/c1-3-21(8-13(14,15)16)12(22)10-6-4-9(5-7-10)11-17-19-20(2)18-11/h4-7H,3,8H2,1-2H3
• InChIKey: MOKRNGWHTAQFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: N-ethyl-4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: N-ethyl-4-(2-methyl-2H-tetrazol-5-yl)-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7340438
• LogD (pH = 7.4): 2.7340438
• Log P: 2.7340438
• Molar Refractivity: 97.7067 cm^3
• Polarizability: 27.02008 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.09
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5