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

• ChemBase ID: 13604
• Molecular Formular: C12H15N5
• Molecular Mass: 229.281
• Monoisotopic Mass: 229.13274551
• SMILES: n12c(NC(CC1c1ccccc1)C)nc(n2)N
• Canonical SMILES: CC1CC(c2ccccc2)n2c(N1)nc(n2)N
• InChI: InChI=1S/C12H15N5/c1-8-7-10(9-5-3-2-4-6-9)17-12(14-8)15-11(13)16-17/h2-6,8,10H,7H2,1H3,(H3,13,14,15,16)
• InChIKey: NKPJJUGJQHSCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01627114
• PubChem SID: 160976911
• PubChem CID: 5769175

CALCULATED PROPERTIES

• Acid pKa: 15.666276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8068305
• LogD (pH = 7.4): 1.8106751
• Log P: 1.8107245
• Molar Refractivity: 80.047 cm^3
• Polarizability: 24.668915 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false