3-(4-ethyl-1H-1,2,3-triazol-1-yl)-4-methylaniline

• ChemBase ID: 61895
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n1(nnc(c1)CC)c1cc(N)ccc1C
• Canonical SMILES: CCc1nnn(c1)c1cc(N)ccc1C
• InChI: InChI=1S/C11H14N4/c1-3-10-7-15(14-13-10)11-6-9(12)5-4-8(11)2/h4-7H,3,12H2,1-2H3
• InChIKey: SCFOPNIRUCAQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-1,2,3-triazol-1-yl)-4-methylaniline
• IUPAC Traditional name: 3-(4-ethyl-1,2,3-triazol-1-yl)-4-methylaniline
• Synonyms: 3-(4-Ethyl-1H-1,2,3-triazol-1-yl)-4-methylaniline

Database IDs

• MDL Number: MFCD20921598
• PubChem SID: 162027634
• PubChem CID: 66545206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.124336
• LogD (pH = 7.4): 2.19363
• Log P: 2.1945899
• Molar Refractivity: 61.7367 cm^3
• Polarizability: 23.039656 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%