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

• ChemBase ID: 287526
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: Cc1ccc(c2c[nH]nn2)cc1
• Canonical SMILES: Cc1ccc(cc1)c1nn[nH]c1
• InChI: InChI=1S/C9H9N3/c1-7-2-4-8(5-3-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
• InChIKey: ZPCIKQLLQORQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(4-methylphenyl)-1H-1,2,3-triazole
• Synonyms: 4-(p-Tolyl)-1H-1,2,3-triazole

Database IDs

• CAS Number: 29385-43-1
• MDL Number: MFCD00167158
• PubChem SID: 180673057
• PubChem CID: 594397

CALCULATED PROPERTIES

• Acid pKa: 12.370653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4430497
• LogD (pH = 7.4): 2.4430463
• Log P: 2.443051
• Molar Refractivity: 47.9078 cm^3
• Polarizability: 19.009277 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%