5-chloro-1H-1,2,3-triazole-4-carbonyl azide

• ChemBase ID: 120463
• Molecular Formular: C3HClN6O
• Molecular Mass: 172.53264
• Monoisotopic Mass: 171.99003636
• SMILES: c1(c([nH]nn1)Cl)C(=O)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NC(=O)c1nn[nH]c1Cl
• InChI: InChI=1S/C3HClN6O/c4-2-1(6-10-7-2)3(11)8-9-5/h(H,6,7,10)
• InChIKey: QSOAEMUPIARSHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-1,2,3-triazole-4-carbonyl azide
• IUPAC Traditional name: 5-chloro-1H-1,2,3-triazole-4-carbonyl azide
• Synonyms: 5-chloro-1H-1,2,3-triazole-4-carbonyl azide

Database IDs

• PubChem SID: 162214816
• PubChem CID: 582468

CALCULATED PROPERTIES

• Acid pKa: 4.1138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2180213
• LogD (pH = 7.4): -1.6199353
• Log P: 0.09698453
• Molar Refractivity: 36.1718 cm^3
• Polarizability: 12.765467 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true