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

• ChemBase ID: 273000
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: n1(c(nnc1C)COc1ccc(N)cc1)C
• Canonical SMILES: Nc1ccc(cc1)OCc1nnc(n1C)C
• InChI: InChI=1S/C11H14N4O/c1-8-13-14-11(15(8)2)7-16-10-5-3-9(12)4-6-10/h3-6H,7,12H2,1-2H3
• InChIKey: LOTRBXGAYLDYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12191333
• PubChem SID: 164328910
• PubChem CID: 43524960

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.033485558
• LogD (pH = 7.4): 0.050917327
• Log P: 0.05210728
• Molar Refractivity: 63.6696 cm^3
• Polarizability: 23.044147 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.182

Product Information

• Purity: 95%