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

C17H17ClN6O — CID 15979176

IUPAC6-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
InChIInChI=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)
InChIKeyZYROLTZWFQXXTI-UHFFFAOYSA-N
MW356.82 g/mol
LogP2.07
Rot. Bonds3

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 Name6-chloro-1-oxido-N-(4-piperazin-1-ylphenyl)-1,2,4-benzotriazin-1-ium-3-amine
PubChem CID15979176
Molecular FormulaC17H17ClN6O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name6-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
InChIInChI=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)
InChIKeyZYROLTZWFQXXTI-UHFFFAOYSA-N
XLogP2.07
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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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).