1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase ID: 255930
• Molecular Formular: C10H14N6
• Molecular Mass: 218.25836
• Monoisotopic Mass: 218.12799448
• SMILES: n12c(ncn2)nc(cc1N1CCNCC1)C
• Canonical SMILES: Cc1cc(N2CCNCC2)n2c(n1)ncn2
• InChI: InChI=1S/C10H14N6/c1-8-6-9(15-4-2-11-3-5-15)16-10(14-8)12-7-13-16/h6-7,11H,2-5H2,1H3
• InChIKey: JCJOZXJNOUQJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• Synonyms: 5-methyl-7-(1-piperazinyl)[1,2,4]triazolo[1,5-a]pyrimidine; 5-methyl-7-piperazin-1-yl[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 892253-50-8
• MDL Number: MFCD02286192
• PubChem SID: 164311840
• PubChem CID: 16767712

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9857287
• LogD (pH = 7.4): -1.4511673
• Log P: 0.0053292704
• Molar Refractivity: 72.6337 cm^3
• Polarizability: 22.597364 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315 - 317°C
• Hydrophobicity(logP): -0.385

Product Information

• Purity: 95%