1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine

C6H5N5O — CID 595859

IUPAC1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine
SMILESNc1nc2ccncc2[n+]([O-])n1
InChIInChI=1S/C6H5N5O/c7-6-9-4-1-2-8-3-5(4)11(12)10-6/h1-3H,(H2,7,9,10)
InChIKeyAQCOIRPPANXREI-UHFFFAOYSA-N
MW163.14 g/mol
LogP-0.76
Rot. Bonds

About 1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine

1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine (PubChem CID 595859) has the molecular formula C6H5N5O and a molecular weight of 163.14 g/mol. Its IUPAC name is 1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine.

Molecular Properties

Compound Name1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine
PubChem CID595859
Molecular FormulaC6H5N5O
Molecular Weight163.14 g/mol
Exact Mass163.05
IUPAC Name1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine
SMILESNc1nc2ccncc2[n+]([O-])n1
InChIInChI=1S/C6H5N5O/c7-6-9-4-1-2-8-3-5(4)11(12)10-6/h1-3H,(H2,7,9,10)
InChIKeyAQCOIRPPANXREI-UHFFFAOYSA-N
XLogP-0.76
TPSA91.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine?
The IUPAC name of 1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine (CID 595859) is 1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine.
What is the SMILES notation for 1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine?
The canonical SMILES for 1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine is Nc1nc2ccncc2[n+]([O-])n1.
What is the InChIKey of 1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine?
The InChIKey is AQCOIRPPANXREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O/c7-6-9-4-1-2-8-3-5(4)11(12)10-6/h1-3H,(H2,7,9,10).
What are the key properties of 1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine?
1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine has a molecular weight of 163.14 g/mol, XLogP of -0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidopyrido[4,3-e][1,2,4]triazin-1-ium-3-amine is sourced from PubChem (CID 595859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).