5-azanidyl-3-(3,4-dichlorophenyl)-1,2,3$l^{5},4-oxatriazol-3-ylium

• ChemBase ID: 105335
• Molecular Formular: C7H4Cl2N4O
• Molecular Mass: 231.03886
• Monoisotopic Mass: 229.97621613
• SMILES: [NH-]c1n[n+](no1)c1cc(Cl)c(Cl)cc1
• Canonical SMILES: [NH-]c1on[n+](n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H4Cl2N4O/c8-5-2-1-4(3-6(5)9)13-11-7(10)14-12-13/h1-3H,(H-,10,11,12)
• InChIKey: ZXNZYANFIUGVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-azanidyl-3-(3,4-dichlorophenyl)-1,2,3$l^{5},4-oxatriazol-3-ylium
• IUPAC Traditional name: 5-azanidyl-3-(3,4-dichlorophenyl)-1,2,3$l^{5},4-oxatriazol-3-ylium
• Synonyms: 5-Amino-3-(3,4-dichlorophenyl)-1,2,3,4-oxatriazolium chloride; GEA 3162

Database IDs

• CAS Number: 144575-47-3
• PubChem SID: 162092497
• PubChem CID: 3035443

CALCULATED PROPERTIES

• Acid pKa: 5.739254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8663475
• LogD (pH = 7.4): 1.2840972
• Log P: -0.5821197
• Molar Refractivity: 71.9348 cm^3
• Polarizability: 19.895922 Å^3
• Polar Surface Area: 63.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02159816

Nitric Oxide (NO) donor.