7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

• ChemBase ID: 40015
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: n12c(nc(n1)N)nccc2c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccnc2n1nc(n2)N
• InChI: InChI=1S/C12H11N5O/c1-18-9-4-2-8(3-5-9)10-6-7-14-12-15-11(13)16-17(10)12/h2-7H,1H3,(H2,13,16)
• InChIKey: LFNANGNCPMAQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• IUPAC Traditional name: 7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• Synonyms: 7-(4-Methoxyphenyl)[1,2,4]triazolo[1,5-a]-pyrimidin-2-amine; 7-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

Database IDs

• CAS Number: 303145-64-4
• MDL Number: MFCD00232449
• PubChem SID: 162044778
• PubChem CID: 2767333

CALCULATED PROPERTIES

• Acid pKa: 14.832407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4719429
• LogD (pH = 7.4): 1.4719676
• Log P: 1.4719679
• Molar Refractivity: 79.7282 cm^3
• Polarizability: 26.104118 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244 °C; 242-244°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%