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

• ChemBase ID: 120995
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: n1c([nH]nc1COc1ccc(N)cc1)C(C)C
• Canonical SMILES: Nc1ccc(cc1)OCc1n[nH]c(n1)C(C)C
• InChI: InChI=1S/C12H16N4O/c1-8(2)12-14-11(15-16-12)7-17-10-5-3-9(13)4-6-10/h3-6,8H,7,13H2,1-2H3,(H,14,15,16)
• InChIKey: ZKEQMMWBHAUQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215348
• PubChem CID: 53264651

CALCULATED PROPERTIES

• Acid pKa: 8.775478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1768749
• LogD (pH = 7.4): 2.2322187
• Log P: 2.2506304
• Molar Refractivity: 67.8485 cm^3
• Polarizability: 24.950798 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true