7-chloro-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine

• ChemBase ID: 67167
• Molecular Formular: C5H4ClN5
• Molecular Mass: 169.57176
• Monoisotopic Mass: 169.01552283
• SMILES: c1nc2c(c(n1)Cl)nnn2C
• Canonical SMILES: Cn1nnc2c1ncnc2Cl
• InChI: InChI=1S/C5H4ClN5/c1-11-5-3(9-10-11)4(6)7-2-8-5/h2H,1H3
• InChIKey: DRLGKTNNLQRDHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
• IUPAC Traditional name: 7-chloro-3-methyl-[1,2,3]triazolo[4,5-d]pyrimidine
• Synonyms: 7-Chloro-3-methyl-3H-1,2,3-triazolo[4,5-d]pyrimidine; 7-Chloro-3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine

Database IDs

• CAS Number: 21323-71-7
• MDL Number: MFCD07644656
• PubChem SID: 162032903
• PubChem CID: 6852050

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.69309056
• LogD (pH = 7.4): 0.69313127
• Log P: 0.6931318
• Molar Refractivity: 51.7571 cm^3
• Polarizability: 15.156994 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.29059

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%