5-tert-butyl-1,2,4-triazin-3-amine

• ChemBase ID: 269458
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: n1c(nncc1C(C)(C)C)N
• Canonical SMILES: CC(c1cnnc(n1)N)(C)C
• InChI: InChI=1S/C7H12N4/c1-7(2,3)5-4-9-11-6(8)10-5/h4H,1-3H3,(H2,8,10,11)
• InChIKey: YZJGYNAJPHDUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-tert-butyl-1,2,4-triazin-3-amine
• Synonyms: 5-tert-butyl-1,2,4-triazin-3-amine

Database IDs

• MDL Number: MFCD12131301
• PubChem SID: 164325368
• PubChem CID: 15564622

CALCULATED PROPERTIES

• Acid pKa: 14.533708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85009754
• LogD (pH = 7.4): 0.85072416
• Log P: 0.85073215
• Molar Refractivity: 45.5259 cm^3
• Polarizability: 16.092695 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -0.215

Product Information

• Purity: 95%