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

• ChemBase ID: 58532
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(nnc(c1C)C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C12H13N3O2/c1-9-11(12(16)17-2)13-14-15(9)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
• InChIKey: UXSXATADWONJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146496
• PubChem SID: 162063295
• PubChem CID: 46318350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1335914
• LogD (pH = 7.4): 2.1335917
• Log P: 2.1335917
• Molar Refractivity: 74.734 cm^3
• Polarizability: 23.827396 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false