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

• ChemBase ID: 34381
• Molecular Formular: C7H9N5
• Molecular Mass: 163.17986
• Monoisotopic Mass: 163.08579531
• SMILES: c12n(nc(n1)N)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)N
• InChI: InChI=1S/C7H9N5/c1-4-3-5(2)12-7(9-4)10-6(8)11-12/h3H,1-2H3,(H2,8,11)
• InChIKey: PKNZUAYXDJNFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• IUPAC Traditional name: 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• Synonyms: 5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-ylamine; 5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine; 2-Amino-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine; 5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine; 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine; 5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylamine

Database IDs

• CAS Number: 7135-02-6
• MDL Number: MFCD00227025
• PubChem SID: 160997688
• PubChem CID: 267310

CALCULATED PROPERTIES

• Acid pKa: 14.861359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39330533
• LogD (pH = 7.4): 0.39334366
• Log P: 0.39334416
• Molar Refractivity: 57.9925 cm^3
• Polarizability: 16.209574 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 360 - 363 °C; 360-363°C; 369 - 371°C
• Partition Coefficient: -0.861
• Hydrophobicity(logP): 0.814

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%