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

• ChemBase ID: 308821
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1(c2cc(c(cc2)OCC)N)cnnc1
• Canonical SMILES: CCOc1ccc(cc1N)n1cnnc1
• InChI: InChI=1S/C10H12N4O/c1-2-15-10-4-3-8(5-9(10)11)14-6-12-13-7-14/h3-7H,2,11H2,1H3
• InChIKey: RVYNVXUKSPKMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060796-06-6
• MDL Number: MFCD11505340

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11422293
• LogD (pH = 7.4): 0.14575215
• Log P: 0.14616938
• Molar Refractivity: 70.1348 cm^3
• Polarizability: 22.02897 Å^3
• Polar Surface Area: 65.96 Å^2