4-(4-methoxyphenyl)-1H-1,2,3-triazole

• ChemBase ID: 806792
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: [nH]1nnc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c[nH]nn1
• InChI: InChI=1S/C9H9N3O/c1-13-8-4-2-7(3-5-8)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
• InChIKey: LPVPGKCWLFFGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1H-1,2,3-triazole
• Synonyms: 4-(4-METHOXYPHENYL)-1H-1,2,3-TRIAZOLE

CALCULATED PROPERTIES

• Acid pKa: 9.049546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7718356
• LogD (pH = 7.4): 1.7624053
• Log P: 1.7719584
• Molar Refractivity: 49.3298 cm^3
• Polarizability: 19.730911 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%