N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide

C18H14N6O5 — CID 11618130

IUPACN-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide
SMILESCOc1ccc(-n2nc3c(NC(C)=O)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIInChI=1S/C18H14N6O5/c1-10(25)19-16-17-21-23(11-6-8-12(29-2)9-7-11)18(26)22(17)13-4-3-5-14(24(27)28)15(13)20-16/h3-9H,1-2H3,(H,19,20,25)
InChIKeyZEKOWQWMQRIXBG-UHFFFAOYSA-N
MW394.35 g/mol
LogP1.91
Rot. Bonds4

About N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide

N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide (PubChem CID 11618130) has the molecular formula C18H14N6O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide
PubChem CID11618130
Molecular FormulaC18H14N6O5
Molecular Weight394.35 g/mol
Exact Mass394.10
IUPAC NameN-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide
SMILESCOc1ccc(-n2nc3c(NC(C)=O)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1
InChIInChI=1S/C18H14N6O5/c1-10(25)19-16-17-21-23(11-6-8-12(29-2)9-7-11)18(26)22(17)13-4-3-5-14(24(27)28)15(13)20-16/h3-9H,1-2H3,(H,19,20,25)
InChIKeyZEKOWQWMQRIXBG-UHFFFAOYSA-N
XLogP1.91
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

N-(2-(4-methoxyphenyl)-6-nitro-1-oxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-2,2-diphenylacetamide
CID 11663932
N-(8-aminooctyl)-N'-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]butanediamide
CID 57325782
2-(4-Methoxy-phenyl)-2H,5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
CID 10040914
4-amino-2-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-1(2H)-one
CID 10709852
1-(4-Methoxy-phenyl)-3-(1-oxo-2-phenyl-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-urea
CID 10741090
2-(4-Ethoxy-phenyl)-2H,5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
CID 11163042
4-Amino-2-(4-ethoxy-phenyl)-2H-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
CID 11244144
6-Amino-2-(4-methoxy-phenyl)-2H,5H-[1,2,4]triazolo[4,3-a]quinoxaline-1,4-dione
CID 11267262
4,6-Diamino-2-(4-methoxy-phenyl)-2H-[1,2,4]triazolo[4,3-a]quinoxalin-1-one
CID 11290216
2-(4-methoxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxaline-1,4(2H,5H)-dione
CID 11348760
4-amino-2-(4-hydroxyphenyl)-6-nitro-[1,2,4]triazolo[4,3-a]quinoxalin-1(2H)-one
CID 11439147
N-(6-amino-2-(4-methoxyphenyl)-1-oxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)acetamide
CID 11595710

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide (CID 11618130) is N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide is COc1ccc(-n2nc3c(NC(C)=O)nc4c([N+](=O)[O-])cccc4n3c2=O)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide?
The InChIKey is ZEKOWQWMQRIXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O5/c1-10(25)19-16-17-21-23(11-6-8-12(29-2)9-7-11)18(26)22(17)13-4-3-5-14(24(27)28)15(13)20-16/h3-9H,1-2H3,(H,19,20,25).
What are the key properties of N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide?
N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide has a molecular weight of 394.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-6-nitro-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]acetamide is sourced from PubChem (CID 11618130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).