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

• ChemBase ID: 13600
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: n12c(nc(cc1c1ccccc1)C)nc(n2)N
• Canonical SMILES: Cc1nc2nc(nn2c(c1)c1ccccc1)N
• InChI: InChI=1S/C12H11N5/c1-8-7-10(9-5-3-2-4-6-9)17-12(14-8)15-11(13)16-17/h2-7H,1H3,(H2,13,16)
• InChIKey: ZCOHGHCESYZASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03856667
• PubChem SID: 160976907
• PubChem CID: 975713

CALCULATED PROPERTIES

• Acid pKa: 14.838744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7609789
• LogD (pH = 7.4): 1.761009
• Log P: 1.7610093
• Molar Refractivity: 77.8565 cm^3
• Polarizability: 25.36168 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false