2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

• ChemBase ID: 308794
• Molecular Formular: C5H3F3N6
• Molecular Mass: 204.1127296
• Monoisotopic Mass: 204.03712879
• SMILES: n12c(nc(n1)C(F)(F)F)ncnc2N
• Canonical SMILES: Nc1ncnc2n1nc(n2)C(F)(F)F
• InChI: InChI=1S/C5H3F3N6/c6-5(7,8)2-12-4-11-1-10-3(9)14(4)13-2/h1H,(H2,9,10,11,12,13)
• InChIKey: VIZYWTISFXNUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• IUPAC Traditional name: 2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• Synonyms: 2-(trifluoromethyl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

Database IDs

• CAS Number: 1030420-77-9
• MDL Number: MFCD11983393

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1476506
• LogD (pH = 7.4): 1.1478251
• Log P: 1.1478274
• Molar Refractivity: 52.5873 cm^3
• Polarizability: 13.500458 Å^3
• Polar Surface Area: 81.99 Å^2