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

• ChemBase ID: 78843
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(c2ccccc2)nc(C(=O)OC)c(n1)C
• Canonical SMILES: COC(=O)c1nn(nc1C)c1ccccc1
• InChI: InChI=1S/C11H11N3O2/c1-8-10(11(15)16-2)13-14(12-8)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: LJHCIHCDLVYSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7673-93-0
• MDL Number: MFCD00052547
• PubChem SID: 162043606
• PubChem CID: 2774347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3202999
• LogD (pH = 7.4): 1.3203
• Log P: 1.3203
• Molar Refractivity: 69.9124 cm^3
• Polarizability: 22.71523 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%