ethyl 1-benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 44085
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C13H15N3O2/c1-3-18-13(17)12-10(2)16(15-14-12)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
• InChIKey: DERCUHLDCICKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-5-methyl-1,2,3-triazole-4-carboxylate
• Synonyms: Ethyl 1-benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylate

Database IDs

• CAS Number: 133992-58-2
• MDL Number: MFCD06797393
• PubChem SID: 162048848
• PubChem CID: 2764582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4903994
• LogD (pH = 7.4): 2.4903996
• Log P: 2.4903996
• Molar Refractivity: 79.4826 cm^3
• Polarizability: 25.663258 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 °C; 68°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%