3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one

C14H16N6O — CID 106228340

IUPAC3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one
SMILESCCC(N)c1cn(Cc2nc3ccccc3[nH]c2=O)nn1
InChIInChI=1S/C14H16N6O/c1-2-9(15)12-7-20(19-18-12)8-13-14(21)17-11-6-4-3-5-10(11)16-13/h3-7,9H,2,8,15H2,1H3,(H,17,21)
InChIKeyYIEMRZRRQRTFGY-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.97
Rot. Bonds4

About 3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one

3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one (PubChem CID 106228340) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one
PubChem CID106228340
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one
SMILESCCC(N)c1cn(Cc2nc3ccccc3[nH]c2=O)nn1
InChIInChI=1S/C14H16N6O/c1-2-9(15)12-7-20(19-18-12)8-13-14(21)17-11-6-4-3-5-10(11)16-13/h3-7,9H,2,8,15H2,1H3,(H,17,21)
InChIKeyYIEMRZRRQRTFGY-UHFFFAOYSA-N
XLogP0.97
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one with MolForge

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Related Compounds

1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carbaldehyde
CID 66215567
3-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one
CID 66193670
[4-[[4-(1-aminopropyl)triazol-1-yl]methyl]phenyl]methanol
CID 106227746
1-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227723
1-[1-[(3,4-dimethoxy-2-pyridinyl)methyl]triazol-4-yl]propan-1-amine
CID 106227854
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinoxalin-2-one
CID 61468885
5-methyl-1-[(3-oxo-4H-quinoxalin-2-yl)methyl]triazole-4-carboxylic acid
CID 62053696
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227889
3-[(3,3-dimethylmorpholin-4-yl)methyl]-1H-quinoxalin-2-one
CID 86774553
1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]propan-1-amine
CID 106228344
3-[[2-aminoethyl(methyl)amino]methyl]-1H-quinoxalin-2-one
CID 55103508
3-[[(3R)-3-methylpiperazin-1-yl]methyl]-1H-quinoxalin-2-one
CID 104975782

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one (CID 106228340) is 3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one is CCC(N)c1cn(Cc2nc3ccccc3[nH]c2=O)nn1.
What is the InChIKey of 3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one?
The InChIKey is YIEMRZRRQRTFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O/c1-2-9(15)12-7-20(19-18-12)8-13-14(21)17-11-6-4-3-5-10(11)16-13/h3-7,9H,2,8,15H2,1H3,(H,17,21).
What are the key properties of 3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one?
3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one has a molecular weight of 284.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 106228340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).