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

• ChemBase ID: 78421
• Molecular Formular: C4H2ClN5
• Molecular Mass: 155.54518
• Monoisotopic Mass: 154.99987277
• SMILES: n1cnc2c(c1Cl)nn[nH]2
• Canonical SMILES: Clc1ncnc2c1nn[nH]2
• InChI: InChI=1S/C4H2ClN5/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H,6,7,8,9,10)
• InChIKey: SHHOCMVHDWGNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23002-52-0
• PubChem SID: 162043188
• PubChem CID: 28875891

CALCULATED PROPERTIES

• Acid pKa: 6.465535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5243206
• LogD (pH = 7.4): -0.33123812
• Log P: 0.56945574
• Molar Refractivity: 36.5411 cm^3
• Polarizability: 13.415364 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful