6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 40399
• Molecular Formular: C11H9N5
• Molecular Mass: 211.22266
• Monoisotopic Mass: 211.08579531
• SMILES: n12c(c(cnc1ncn2)c1ccccc1)N
• Canonical SMILES: Nc1c(cnc2n1ncn2)c1ccccc1
• InChI: InChI=1S/C11H9N5/c12-10-9(8-4-2-1-3-5-8)6-13-11-14-7-15-16(10)11/h1-7H,12H2
• InChIKey: REBXMCHIFCICTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 6-Phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamine

Database IDs

• MDL Number: MFCD00138731
• PubChem SID: 162045162
• PubChem CID: 2763471

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1201409
• LogD (pH = 7.4): 1.1201429
• Log P: 1.120143
• Molar Refractivity: 72.6948 cm^3
• Polarizability: 23.602371 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284 °C; 282-284°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%