3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase ID: 63104
• Molecular Formular: C6H7F3N4
• Molecular Mass: 192.1417896
• Monoisotopic Mass: 192.0622809
• SMILES: c1(n2CCNCc2nn1)C(F)(F)F
• Canonical SMILES: FC(c1nnc2n1CCNC2)(F)F
• InChI: InChI=1S/C6H7F3N4/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5/h10H,1-3H2
• InChIKey: FMTDZGCPYKWMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine; 3-(Trifluoromethyl)[1,2,4]triazolo[4,3-a]piperazine; 5,6,7,8-Tetrahydro-3-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyrazine

Database IDs

• CAS Number: 486460-21-3
• MDL Number: MFCD08460920
• PubChem SID: 162028843
• PubChem CID: 10176489

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3178045
• LogD (pH = 7.4): -0.23367569
• Log P: -0.1666161
• Molar Refractivity: 40.1826 cm^3
• Polarizability: 13.97318 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%