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

• ChemBase ID: 61104
• Molecular Formular: C18H18ClN5O2
• Molecular Mass: 371.82082
• Monoisotopic Mass: 371.11490252
• SMILES: n12c(nc(n1)c1ccc(cc1)Cl)ncc(c2/C=C/N(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1/C=C/N(C)C)nc(n2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN5O2/c1-4-26-17(25)14-11-20-18-21-16(12-5-7-13(19)8-6-12)22-24(18)15(14)9-10-23(2)3/h5-11H,4H2,1-3H3/b10-9+
• InChIKey: YFWDFWUIUPMBAG-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103615
• PubChem SID: 162026845
• PubChem CID: 56760885

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6242514
• LogD (pH = 7.4): 3.8867729
• Log P: 3.9956532
• Molar Refractivity: 123.863 cm^3
• Polarizability: 38.281013 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