ethyl 1-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 44073
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: c1(nnn(c1C)Cc1ccc(Cl)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnn(c1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C13H14ClN3O2/c1-3-19-13(18)12-9(2)17(16-15-12)8-10-4-6-11(14)7-5-10/h4-7H,3,8H2,1-2H3
• InChIKey: HENSLLNSRJFXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(4-chlorophenyl)methyl]-5-methyl-1,2,3-triazole-4-carboxylate
• Synonyms: Ethyl 1-(4-chlorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

Database IDs

• CAS Number: 1030014-82-4
• MDL Number: MFCD10758099
• PubChem SID: 162048836
• PubChem CID: 25918783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.094444
• LogD (pH = 7.4): 3.0944443
• Log P: 3.0944443
• Molar Refractivity: 84.2874 cm^3
• Polarizability: 27.568094 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 °C; 155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%