1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonitrile

• ChemBase ID: 799541
• Molecular Formular: C11H10N4O
• Molecular Mass: 214.2233
• Monoisotopic Mass: 214.08546096
• SMILES: n1(nnc(c1)C#N)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C#N
• InChI: InChI=1S/C11H10N4O/c1-16-11-4-2-9(3-5-11)7-15-8-10(6-12)13-14-15/h2-5,8H,7H2,1H3
• InChIKey: ODEXNGQSWBBNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonitrile
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carbonitrile
• Synonyms: 1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carbonitrile

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8289783
• LogD (pH = 7.4): 1.8289784
• Log P: 1.8289784
• Molar Refractivity: 69.7438 cm^3
• Polarizability: 21.984049 Å^3
• Polar Surface Area: 63.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%