2-ethyl-5-(4H-1,2,4-triazol-4-yl)aniline

• ChemBase ID: 308864
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(c2cc(c(cc2)CC)N)cnnc1
• Canonical SMILES: CCc1ccc(cc1N)n1cnnc1
• InChI: InChI=1S/C10H12N4/c1-2-8-3-4-9(5-10(8)11)14-6-12-13-7-14/h3-7H,2,11H2,1H3
• InChIKey: SHWFGFCIZCLHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-(4H-1,2,4-triazol-4-yl)aniline
• IUPAC Traditional name: 2-ethyl-5-(1,2,4-triazol-4-yl)aniline
• Synonyms: 2-ethyl-5-(4H-1,2,4-triazol-4-yl)aniline

Database IDs

• CAS Number: 1082766-55-9
• MDL Number: MFCD11505344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8838167
• LogD (pH = 7.4): 0.9047492
• Log P: 0.90502274
• Molar Refractivity: 68.5652 cm^3
• Polarizability: 21.278248 Å^3
• Polar Surface Area: 56.73 Å^2