5-(4-ethylphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 264839
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: n1c(nncc1c1ccc(cc1)CC)N
• Canonical SMILES: CCc1ccc(cc1)c1cnnc(n1)N
• InChI: InChI=1S/C11H12N4/c1-2-8-3-5-9(6-4-8)10-7-13-15-11(12)14-10/h3-7H,2H2,1H3,(H2,12,14,15)
• InChIKey: LUENLFADXCMHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethylphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(4-ethylphenyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(4-ethylphenyl)-1,2,4-triazin-3-amine

Database IDs

• MDL Number: MFCD11134114
• PubChem SID: 164320749
• PubChem CID: 43134557

CALCULATED PROPERTIES

• Acid pKa: 14.402063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9106382
• LogD (pH = 7.4): 1.9108881
• Log P: 1.9108913
• Molar Refractivity: 61.6384 cm^3
• Polarizability: 23.373169 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%