7-hydrazinyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 238012
• Molecular Formular: C6H5F3N6
• Molecular Mass: 218.1393096
• Monoisotopic Mass: 218.05277885
• SMILES: n12c(nc(cc1NN)C(F)(F)F)ncn2
• Canonical SMILES: NNc1cc(nc2n1ncn2)C(F)(F)F
• InChI: InChI=1S/C6H5F3N6/c7-6(8,9)3-1-4(14-10)15-5(13-3)11-2-12-15/h1-2,14H,10H2
• InChIKey: MLLMKBIBDMQIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydrazinyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-hydrazinyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 7-hydrazinyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD12767178
• PubChem SID: 164293922
• PubChem CID: 60919770

CALCULATED PROPERTIES

• Molar Refractivity: 58.1666 cm^3
• Polarizability: 15.6259165 Å^3
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.90374744
• LogD (pH = 7.4): 0.95646966
• Log P: 0.95718503

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 0.638

Product Information

• Purity: 95%