1-(2-aminoethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 528304
• Molecular Formular: C9H14F3N5O
• Molecular Mass: 265.2355696
• Monoisotopic Mass: 265.11504475
• SMILES: c1(nnn(c1)CCN)C(=O)N(CC(F)(F)F)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(CC(F)(F)F)CC
• InChI: InChI=1S/C9H14F3N5O/c1-2-16(6-9(10,11)12)8(18)7-5-17(4-3-13)15-14-7/h5H,2-4,6,13H2,1H3
• InChIKey: JVKLCAJGFXWYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7810028
• LogD (pH = 7.4): -1.953258
• Log P: 0.21899317
• Molar Refractivity: 69.9667 cm^3
• Polarizability: 21.195559 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.91
• LOG S: -1.67
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6