[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase ID: 803119
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: C(N)c1nnn(c1)c1ccc(cc1)C
• Canonical SMILES: NCc1nnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C10H12N4/c1-8-2-4-10(5-3-8)14-7-9(6-11)12-13-14/h2-5,7H,6,11H2,1H3
• InChIKey: IWZVNYHDPVEPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC Traditional name: [1-(4-methylphenyl)-1,2,3-triazol-4-yl]methanamine
• Synonyms: 1-[1-(4-METHYLPHENYL)-1H-1,2,3-TRIAZOL-4-YL]METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1451626
• LogD (pH = 7.4): 0.5263296
• Log P: 1.3988502
• Molar Refractivity: 55.7691 cm^3
• Polarizability: 21.663036 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%