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

• ChemBase ID: 118585
• Molecular Formular: C8H12N6
• Molecular Mass: 192.22108
• Monoisotopic Mass: 192.11234441
• SMILES: c12nnn(c1ncnc2NCCC)C
• Canonical SMILES: CCCNc1ncnc2c1nnn2C
• InChI: InChI=1S/C8H12N6/c1-3-4-9-7-6-8(11-5-10-7)14(2)13-12-6/h5H,3-4H2,1-2H3,(H,9,10,11)
• InChIKey: UHKXWQATSFIFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07653998
• PubChem SID: 162099095
• PubChem CID: 7424114

CALCULATED PROPERTIES

• Acid pKa: 16.587753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.79102445
• LogD (pH = 7.4): 0.8151592
• Log P: 0.81547594
• Molar Refractivity: 65.6709 cm^3
• Polarizability: 19.76863 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.30059

Product Information

• Purity: 95+%