4-tert-butyl-6-hydrazinyl-1,3,5-triazin-2-amine

• ChemBase ID: 84463
• Molecular Formular: C7H14N6
• Molecular Mass: 182.22626
• Monoisotopic Mass: 182.12799448
• SMILES: n1c(nc(nc1C(C)(C)C)N)NN
• Canonical SMILES: NNc1nc(N)nc(n1)C(C)(C)C
• InChI: InChI=1S/C7H14N6/c1-7(2,3)4-10-5(8)12-6(11-4)13-9/h9H2,1-3H3,(H3,8,10,11,12,13)
• InChIKey: VWXZEKSVHRDVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-6-hydrazinyl-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-tert-butyl-6-hydrazinyl-1,3,5-triazin-2-amine
• Synonyms: 4-(tert-butyl)-6-hydrazino-1,3,5-triazin-2-amine

Database IDs

• CAS Number: 175204-78-1
• MDL Number: MFCD00052783
• PubChem SID: 162071579
• PubChem CID: 2782111

CALCULATED PROPERTIES

• Acid pKa: 14.9779825
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.07447509
• LogD (pH = 7.4): 1.2690823
• Log P: 1.8964392
• Molar Refractivity: 55.1475 cm^3
• Polarizability: 18.667934 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true