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

• ChemBase ID: 235451
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1(nc(nc1C)C)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Cn1nc(nc1C)C
• InChI: InChI=1S/C11H14N4/c1-8-13-9(2)15(14-8)7-10-4-3-5-11(12)6-10/h3-6H,7,12H2,1-2H3
• InChIKey: PDBSHCMJJQCTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14630678
• PubChem SID: 164291361
• PubChem CID: 61345705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3176255
• LogD (pH = 7.4): 1.3380214
• Log P: 1.3382874
• Molar Refractivity: 72.5136 cm^3
• Polarizability: 22.26994 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.526

Product Information

• Purity: 95%