4-methyl-3-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4H-1,2,4-triazole

• ChemBase ID: 800746
• Molecular Formular: C10H18BN3O2
• Molecular Mass: 223.07982
• Monoisotopic Mass: 223.14920723
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1n(cnn1)C
• Canonical SMILES: Cn1cnnc1CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H18BN3O2/c1-9(2)10(3,4)16-11(15-9)6-8-13-12-7-14(8)5/h7H,6H2,1-5H3
• InChIKey: SGVMDUYAMLLKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-methyl-3-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,2,4-triazole
• Synonyms: 2-[(1-METHYL-1,3,4-TRIAZOL-2-YL)METHYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8805111
• LogD (pH = 7.4): 0.8806976
• Log P: 0.8807
• Molar Refractivity: 57.9428 cm^3
• Polarizability: 23.56805 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%