3-methyl-N-(prop-2-en-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

• ChemBase ID: 118586
• Molecular Formular: C8H10N6
• Molecular Mass: 190.2052
• Monoisotopic Mass: 190.09669435
• SMILES: c12nnn(c1ncnc2NCC=C)C
• Canonical SMILES: C=CCNc1ncnc2c1nnn2C
• InChI: InChI=1S/C8H10N6/c1-3-4-9-7-6-8(11-5-10-7)14(2)13-12-6/h3,5H,1,4H2,2H3,(H,9,10,11)
• InChIKey: JLYYQKXVIMYHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(prop-2-en-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
• IUPAC Traditional name: 3-methyl-N-(prop-2-en-1-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
• Synonyms: N-allyl-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

Database IDs

• MDL Number: MFCD07654003
• PubChem SID: 162098634
• PubChem CID: 7424119

CALCULATED PROPERTIES

• Acid pKa: 15.554178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6442905
• LogD (pH = 7.4): 0.6670966
• Log P: 0.6673954
• Molar Refractivity: 65.561 cm^3
• Polarizability: 19.52253 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.00759

Product Information

• Purity: 95+%