3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one

C16H19N5O2 — CID 72878349

IUPAC3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one
SMILESCCC(O)Cn1ncnc1CCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C16H19N5O2/c1-2-11(22)9-21-15(17-10-18-21)8-7-14-16(23)20-13-6-4-3-5-12(13)19-14/h3-6,10-11,22H,2,7-9H2,1H3,(H,20,23)
InChIKeyWFFSEQMNMYDYCY-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.07
Rot. Bonds6

About 3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one

3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one (PubChem CID 72878349) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one
PubChem CID72878349
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one
SMILESCCC(O)Cn1ncnc1CCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C16H19N5O2/c1-2-11(22)9-21-15(17-10-18-21)8-7-14-16(23)20-13-6-4-3-5-12(13)19-14/h3-6,10-11,22H,2,7-9H2,1H3,(H,20,23)
InChIKeyWFFSEQMNMYDYCY-UHFFFAOYSA-N
XLogP1.07
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-hydroxyethyl)-5-[2-(3-oxo-4H-quinoxalin-2-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
CID 131920754
3-[3-(4-butanoylpiperazin-1-yl)-3-oxopropyl]-1H-quinoxalin-2-one
CID 110799968
(2S)-2-[(3-oxo-4H-quinoxalin-2-yl)methoxy]propanoic acid
CID 104876248
3-[3-oxo-3-[4-(2-oxopropyl)piperazin-1-yl]propyl]-1H-quinoxalin-2-one
CID 110665541
3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1H-quinoxalin-2-one
CID 8853290
N-(4-ethoxyphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164677
N-(2-ethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164668
N-[(1-methylpyrrol-3-yl)methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110794130
N-methyl-3-(3-oxo-4H-quinoxalin-2-yl)-N-pyrrolidin-3-ylpropanamide
CID 82177043
N-[2,6-di(propan-2-yl)phenyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164657
3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1H-quinoxalin-2-one
CID 23474428
3-[[4-(1-aminopropyl)triazol-1-yl]methyl]-1H-quinoxalin-2-one
CID 106228340

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one?
The IUPAC name of 3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one (CID 72878349) is 3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one is CCC(O)Cn1ncnc1CCc1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one?
The InChIKey is WFFSEQMNMYDYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-11(22)9-21-15(17-10-18-21)8-7-14-16(23)20-13-6-4-3-5-12(13)19-14/h3-6,10-11,22H,2,7-9H2,1H3,(H,20,23).
What are the key properties of 3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one?
3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one has a molecular weight of 313.36 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-hydroxybutyl)-1,2,4-triazol-3-yl]ethyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 72878349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).