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

C16H15N7O3 — CID 10570049

IUPAC1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCCc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12
InChIInChI=1S/C16H15N7O3/c1-2-3-4-14-19-20-15-16(24)18-10-7-13(23(25)26)12(8-11(10)22(14)15)21-6-5-17-9-21/h5-9H,2-4H2,1H3,(H,18,24)
InChIKeyVKRQQVREUYCGSS-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.01
Rot. Bonds5

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

1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 10570049) has the molecular formula C16H15N7O3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID10570049
Molecular FormulaC16H15N7O3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCCc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12
InChIInChI=1S/C16H15N7O3/c1-2-3-4-14-19-20-15-16(24)18-10-7-13(23(25)26)12(8-11(10)22(14)15)21-6-5-17-9-21/h5-9H,2-4H2,1H3,(H,18,24)
InChIKeyVKRQQVREUYCGSS-UHFFFAOYSA-N
XLogP2.01
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.01
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-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 10570049) is 1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is CCCCc1nnc2c(=O)[nH]c3cc([N+](=O)[O-])c(-n4ccnc4)cc3n12.
What is the InChIKey of 1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is VKRQQVREUYCGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O3/c1-2-3-4-14-19-20-15-16(24)18-10-7-13(23(25)26)12(8-11(10)22(14)15)21-6-5-17-9-21/h5-9H,2-4H2,1H3,(H,18,24).
What are the key properties of 1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 353.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 10570049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).