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

• ChemBase ID: 65446
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1n(cc(n1)CC)c1ccc(N)cc1
• Canonical SMILES: CCc1nnn(c1)c1ccc(cc1)N
• InChI: InChI=1S/C10H12N4/c1-2-9-7-14(13-12-9)10-5-3-8(11)4-6-10/h3-7H,2,11H2,1H3
• InChIKey: QPOVZOZUTDUCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21333209
• PubChem SID: 162031185
• PubChem CID: 66545213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6032504
• LogD (pH = 7.4): 1.6800942
• Log P: 1.6811686
• Molar Refractivity: 56.6955 cm^3
• Polarizability: 21.269733 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%