1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C14H11N7O3 — CID 10687484

IUPAC1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12
InChIInChI=1S/C14H11N7O3/c1-2-12-17-18-13-14(22)16-8-5-11(21(23)24)10(6-9(8)20(12)13)19-4-3-15-7-19/h3-7H,2H2,1H3,(H,16,22)
InChIKeyQAAHGWYQVAWJTH-UHFFFAOYSA-N
MW325.29 g/mol
LogP1.23
Rot. Bonds3

About 1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 10687484) has the molecular formula C14H11N7O3 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID10687484
Molecular FormulaC14H11N7O3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12
InChIInChI=1S/C14H11N7O3/c1-2-12-17-18-13-14(22)16-8-5-11(21(23)24)10(6-9(8)20(12)13)19-4-3-15-7-19/h3-7H,2H2,1H3,(H,16,22)
InChIKeyQAAHGWYQVAWJTH-UHFFFAOYSA-N
XLogP1.23
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 10687484) is 1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is CCc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12.
What is the InChIKey of 1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is QAAHGWYQVAWJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O3/c1-2-12-17-18-13-14(22)16-8-5-11(21(23)24)10(6-9(8)20(12)13)19-4-3-15-7-19/h3-7H,2H2,1H3,(H,16,22).
What are the key properties of 1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 325.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 10687484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).