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

• ChemBase ID: 67558
• Molecular Formular: C6H7F3N4
• Molecular Mass: 192.1417896
• Monoisotopic Mass: 192.0622809
• SMILES: c12CNCCn1nc(n2)C(F)(F)F
• Canonical SMILES: FC(c1nn2c(n1)CNCC2)(F)F
• InChI: InChI=1S/C6H7F3N4/c7-6(8,9)5-11-4-3-10-1-2-13(4)12-5/h10H,1-3H2
• InChIKey: GYIDIDSTOZMTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 681249-57-0
• MDL Number: MFCD09834979
• PubChem SID: 162033293
• PubChem CID: 34176329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2721495
• LogD (pH = 7.4): 0.71535593
• Log P: 0.76675045
• Molar Refractivity: 50.3761 cm^3
• Polarizability: 13.966258 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%