6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine

C₁₇H₁₇ClN₆O — CID 15979176

About 6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine

6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 15979176) has the molecular formula C₁₇H₁₇ClN₆O and a molecular weight of 356.82 g/mol. Its IUPAC name is 6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

• Compound Name: 6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine
• PubChem CID: 15979176
• Molecular Formula: C₁₇H₁₇ClN₆O
• Molecular Weight: 356.82 g/mol
• Exact Mass: 356.12
• IUPAC Name: 6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine
• SMILES: [O-][n+]1nc(Nc2ccc(N3CCNCC3)cc2)nc2cc(Cl)ccc21
• InChI: InChI=1S/C17H17ClN6O/c18-12-1-6-16-15(11-12)21-17(22-24(16)25)20-13-2-4-14(5-3-13)23-9-7-19-8-10-23/h1-6,11,19H,7-10H2,(H,20,21,22)
• InChIKey: ZYROLTZWFQXXTI-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 80.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.82
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine?

The IUPAC name of 6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine (CID 15979176) is 6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine.

What is the SMILES notation for 6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine?

The canonical SMILES for 6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine is [O-][n+]1nc(Nc2ccc(N3CCNCC3)cc2)nc2cc(Cl)ccc21.

What is the InChIKey of 6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine?

The InChIKey is ZYROLTZWFQXXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O/c18-12-1-6-16-15(11-12)21-17(22-24(16)25)20-13-2-4-14(5-3-13)23-9-7-19-8-10-23/h1-6,11,19H,7-10H2,(H,20,21,22).

What are the key properties of 6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine?

6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 356.82 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 15979176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15979176 — identifiers, structure, computed properties (public domain)

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