1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde

C12H9N5O2 — CID 66215567

IUPAC1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2nc3ccccc3[nH]c2=O)nn1
InChIInChI=1S/C12H9N5O2/c18-7-8-5-17(16-15-8)6-11-12(19)14-10-4-2-1-3-9(10)13-11/h1-5,7H,6H2,(H,14,19)
InChIKeyGALIXQIRSBHXQZ-UHFFFAOYSA-N
MW255.24 g/mol
LogP0.38
Rot. Bonds3

About 1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde

1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde (PubChem CID 66215567) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde
PubChem CID66215567
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2nc3ccccc3[nH]c2=O)nn1
InChIInChI=1S/C12H9N5O2/c18-7-8-5-17(16-15-8)6-11-12(19)14-10-4-2-1-3-9(10)13-11/h1-5,7H,6H2,(H,14,19)
InChIKeyGALIXQIRSBHXQZ-UHFFFAOYSA-N
XLogP0.38
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one
CID 66193670
3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one
CID 106228340
1-[(2-methylquinolin-4-yl)methyl]triazole-4-carbaldehyde
CID 79240975
5-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carboxylic acid
CID 62053696
3-[(3,3-dimethylmorpholin-4-yl)methyl]-1H-quinoxalin-2-one
CID 86774553
3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1H-quinoxalin-2-one
CID 78963602
3-[[(3R)-3-methylpiperazin-1-yl]methyl]-1H-quinoxalin-2-one
CID 104975782
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 61468885
2-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]ethanol
CID 62400589
3-(azidomethyl)-1H-quinoxalin-2-one
CID 55137763
1-[(3-oxo-4H-quinoxalin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43442128
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde
CID 66216585

Frequently Asked Questions

What is the IUPAC name of 1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde (CID 66215567) is 1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde is O=Cc1cn(Cc2nc3ccccc3[nH]c2=O)nn1.
What is the InChIKey of 1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde?
The InChIKey is GALIXQIRSBHXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c18-7-8-5-17(16-15-8)6-11-12(19)14-10-4-2-1-3-9(10)13-11/h1-5,7H,6H2,(H,14,19).
What are the key properties of 1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde?
1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde has a molecular weight of 255.24 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66215567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).