{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase ID: 802113
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: C(N)c1nnn(c1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)CN
• InChI: InChI=1S/C11H14N4O/c1-16-11-4-2-9(3-5-11)7-15-8-10(6-12)13-14-15/h2-5,8H,6-7,12H2,1H3
• InChIKey: LWNSMHCNLZQLPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC Traditional name: {1-[(4-methoxyphenyl)methyl]-1,2,3-triazol-4-yl}methanamine
• Synonyms: (1-[(4-METHOXYPHENYL)METHYL]-1H-1,2,3-TRIAZOL-4-YL)METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7690395
• LogD (pH = 7.4): -0.103249915
• Log P: 0.7942722
• Molar Refractivity: 72.3454 cm^3
• Polarizability: 23.494646 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%