ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 60971
• Molecular Formular: C13H14F3N5O2
• Molecular Mass: 329.2777696
• Monoisotopic Mass: 329.10995937
• SMILES: c1(nc2n(n1)c(c(cn2)C(=O)OCC)/C=C/N(C)C)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc2n(c1/C=C/N(C)C)nc(n2)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O2/c1-4-23-10(22)8-7-17-12-18-11(13(14,15)16)19-21(12)9(8)5-6-20(2)3/h5-7H,4H2,1-3H3/b6-5+
• InChIKey: XBPYTWQRBLAPKF-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 7-[(E)-2-(dimethylamino)ethenyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: Ethyl 7-[(E)-2-(dimethylamino)vinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD19103579
• PubChem SID: 162026712
• PubChem CID: 56760858

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3035223
• LogD (pH = 7.4): 2.5489953
• Log P: 2.6528344
• Molar Refractivity: 89.2817 cm^3
• Polarizability: 27.480936 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false