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

C15H13N7O3 — CID 10759503

IUPAC8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12
InChIInChI=1S/C15H13N7O3/c1-2-3-13-18-19-14-15(23)17-9-6-12(22(24)25)11(7-10(9)21(13)14)20-5-4-16-8-20/h4-8H,2-3H2,1H3,(H,17,23)
InChIKeyUCYSIRDFOWPOOK-UHFFFAOYSA-N
MW339.32 g/mol
LogP1.62
Rot. Bonds4

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

8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 10759503) has the molecular formula C15H13N7O3 and a molecular weight of 339.32 g/mol. Its IUPAC name is 8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID10759503
Molecular FormulaC15H13N7O3
Molecular Weight339.32 g/mol
Exact Mass339.11
IUPAC Name8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12
InChIInChI=1S/C15H13N7O3/c1-2-3-13-18-19-14-15(23)17-9-6-12(22(24)25)11(7-10(9)21(13)14)20-5-4-16-8-20/h4-8H,2-3H2,1H3,(H,17,23)
InChIKeyUCYSIRDFOWPOOK-UHFFFAOYSA-N
XLogP1.62
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.62
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 8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 10759503) is 8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is CCCc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12.
What is the InChIKey of 8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is UCYSIRDFOWPOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O3/c1-2-3-13-18-19-14-15(23)17-9-6-12(22(24)25)11(7-10(9)21(13)14)20-5-4-16-8-20/h4-8H,2-3H2,1H3,(H,17,23).
What are the key properties of 8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 339.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imidazol-1-yl-7-nitro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 10759503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).