2-(piperazin-1-yl)-1,3,5-triazine

• ChemBase ID: 74308
• Molecular Formular: C7H11N5
• Molecular Mass: 165.19574
• Monoisotopic Mass: 165.10144538
• SMILES: n1cnc(nc1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ncncn1
• InChI: InChI=1S/C7H11N5/c1-3-12(4-2-8-1)7-10-5-9-6-11-7/h5-6,8H,1-4H2
• InChIKey: QKOFSFOOALTCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1,3,5-triazine
• IUPAC Traditional name: 2-(piperazin-1-yl)-1,3,5-triazine
• Synonyms: 2-(Piperazin-1-yl)-1,3,5-triazine; 1-(1,3,5-Triazin-2-yl)piperazine

Database IDs

• CAS Number: 59215-44-0
• MDL Number: MFCD04973348
• PubChem SID: 162039227
• PubChem CID: 2760673

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7931485
• LogD (pH = 7.4): -1.1739227
• Log P: 0.10663354
• Molar Refractivity: 47.6516 cm^3
• Polarizability: 16.973896 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant