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

• ChemBase ID: 116565
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: c1(c(n(nn1)Cc1ccccc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1N)Cc1ccccc1
• InChI: InChI=1S/C11H12N4O2/c1-17-11(16)9-10(12)15(14-13-9)7-8-5-3-2-4-6-8/h2-6H,7,12H2,1H3
• InChIKey: MJWNUBRBZBLGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00100211
• PubChem SID: 162102174
• PubChem CID: 1234753

CALCULATED PROPERTIES

• Acid pKa: 19.79072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8443938
• LogD (pH = 7.4): 1.8443955
• Log P: 1.8443955
• Molar Refractivity: 73.538 cm^3
• Polarizability: 23.221 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.648

Product Information

• Purity: 95+%