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

• ChemBase ID: 66964
• Molecular Formular: C11H8ClN5
• Molecular Mass: 245.66772
• Monoisotopic Mass: 245.04682296
• SMILES: c1nc2c(c(n1)Cl)nnn2Cc1ccccc1
• Canonical SMILES: Clc1ncnc2c1nnn2Cc1ccccc1
• InChI: InChI=1S/C11H8ClN5/c12-10-9-11(14-7-13-10)17(16-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: KVYUVZPCMWVWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21410-06-0
• MDL Number: MFCD09038669
• PubChem SID: 162032700
• PubChem CID: 12597307

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4175673
• LogD (pH = 7.4): 2.4176044
• Log P: 2.417605
• Molar Refractivity: 76.3697 cm^3
• Polarizability: 24.664852 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%