4-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]aniline

• ChemBase ID: 120949
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1c(n[nH]c1C)COc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)OCc1n[nH]c(n1)C
• InChI: InChI=1S/C10H12N4O/c1-7-12-10(14-13-7)6-15-9-4-2-8(11)3-5-9/h2-5H,6,11H2,1H3,(H,12,13,14)
• InChIKey: PJWVOCATJVVPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]aniline
• IUPAC Traditional name: 4-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]aniline
• Synonyms: 4-((5-methyl-1H-1,2,4-triazol-3-yl)methoxy)aniline

Database IDs

• PubChem SID: 162215302
• PubChem CID: 53264649

CALCULATED PROPERTIES

• Acid pKa: 8.971532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99093765
• LogD (pH = 7.4): 1.0528195
• Log P: 1.064999
• Molar Refractivity: 58.6471 cm^3
• Polarizability: 21.275984 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true