N-ethyl-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

• ChemBase ID: 118584
• Molecular Formular: C7H10N6
• Molecular Mass: 178.1945
• Monoisotopic Mass: 178.09669435
• SMILES: c12nnn(c1ncnc2NCC)C
• Canonical SMILES: CCNc1ncnc2c1nnn2C
• InChI: InChI=1S/C7H10N6/c1-3-8-6-5-7(10-4-9-6)13(2)12-11-5/h4H,3H2,1-2H3,(H,8,9,10)
• InChIKey: NFBFVAVRNSBBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
• IUPAC Traditional name: N-ethyl-3-methyl-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
• Synonyms: N-ethyl-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

Database IDs

• MDL Number: MFCD07653997
• PubChem SID: 162102809
• PubChem CID: 7424113

CALCULATED PROPERTIES

• Acid pKa: 16.735678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2684142
• LogD (pH = 7.4): 0.29263565
• Log P: 0.29295355
• Molar Refractivity: 61.1469 cm^3
• Polarizability: 17.93566 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.31341

Product Information

• Purity: 95+%