4-hydrazinyl-6-(propan-2-yl)-1,3,5-triazin-2-amine

• ChemBase ID: 84461
• Molecular Formular: C6H12N6
• Molecular Mass: 168.19968
• Monoisotopic Mass: 168.11234441
• SMILES: n1c(nc(nc1C(C)C)N)NN
• Canonical SMILES: NNc1nc(N)nc(n1)C(C)C
• InChI: InChI=1S/C6H12N6/c1-3(2)4-9-5(7)11-6(10-4)12-8/h3H,8H2,1-2H3,(H3,7,9,10,11,12)
• InChIKey: AOORMFCIHHJPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175204-77-0
• MDL Number: MFCD00052787
• PubChem SID: 162071577
• PubChem CID: 2782110

CALCULATED PROPERTIES

• Acid pKa: 14.997276
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.69245017
• LogD (pH = 7.4): 0.5498277
• Log P: 1.306525
• Molar Refractivity: 50.6465 cm^3
• Polarizability: 16.838081 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%