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

• ChemBase ID: 265607
• Molecular Formular: C11H12N4
• Molecular Mass: 200.23978
• Monoisotopic Mass: 200.1061964
• SMILES: n1c(c2c(ccc(c2)C)C)cnnc1N
• Canonical SMILES: Cc1ccc(c(c1)c1cnnc(n1)N)C
• InChI: InChI=1S/C11H12N4/c1-7-3-4-8(2)9(5-7)10-6-13-15-11(12)14-10/h3-6H,1-2H3,(H2,12,14,15)
• InChIKey: KWYRHLSNZNSWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11134076
• PubChem SID: 164321517
• PubChem CID: 43134513

CALCULATED PROPERTIES

• Acid pKa: 14.397173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.979525
• LogD (pH = 7.4): 1.9797412
• Log P: 1.9797441
• Molar Refractivity: 62.0786 cm^3
• Polarizability: 23.294538 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.938

Product Information

• Purity: 95%