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

• ChemBase ID: 44065
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: c1(nnn(c1C)Cc1ccc(cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnn(c1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H17N3O2/c1-4-19-14(18)13-11(3)17(16-15-13)9-12-7-5-10(2)6-8-12/h5-8H,4,9H2,1-3H3
• InChIKey: WTHNJWJCZRLSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1030014-84-6
• MDL Number: MFCD10758096
• PubChem SID: 162048828
• PubChem CID: 25918781

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.003821
• LogD (pH = 7.4): 3.0038211
• Log P: 3.0038211
• Molar Refractivity: 84.5238 cm^3
• Polarizability: 27.424242 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 °C; 132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%