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

C13H12Cl2N4O — CID 10086759

IUPAC1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCCc1nnc2c(=O)[nH]c3cc(Cl)c(Cl)cc3n12
InChIInChI=1S/C13H12Cl2N4O/c1-2-3-4-11-17-18-12-13(20)16-9-5-7(14)8(15)6-10(9)19(11)12/h5-6H,2-4H2,1H3,(H,16,20)
InChIKeyQVWOBHYWTYRGBS-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.22
Rot. Bonds3

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

1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 10086759) has the molecular formula C13H12Cl2N4O and a molecular weight of 311.17 g/mol. Its IUPAC name is 1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID10086759
Molecular FormulaC13H12Cl2N4O
Molecular Weight311.17 g/mol
Exact Mass310.04
IUPAC Name1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCCc1nnc2c(=O)[nH]c3cc(Cl)c(Cl)cc3n12
InChIInChI=1S/C13H12Cl2N4O/c1-2-3-4-11-17-18-12-13(20)16-9-5-7(14)8(15)6-10(9)19(11)12/h5-6H,2-4H2,1H3,(H,16,20)
InChIKeyQVWOBHYWTYRGBS-UHFFFAOYSA-N
XLogP3.22
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one with MolForge

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Related Compounds

7,8-Dichloro-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 9948141
7,8-Dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10244065
Ethyl 8-chloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 44461607
7,8-Dichloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10357363
7-Chloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10635371
Ethyl 7-chloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 10661355
7,8-Dichloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid ethyl ester
CID 10758555
8-chloro-2-phenyl-[1,2,4]triazolo[1,5-a]quinoxalin-4(5H)-one
CID 44405119
7,9-Dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10264324
7,8-Dichloro-1-methyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10355707
1-ethyl-7,8-dichloro-1,2,4-triazolo[4,3-a]quinoxalin-4(5H)-one
CID 10356446
8-Chloro-4-oxo-4,5-dihydro-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylic acid
CID 10825548

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 10086759) is 1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is CCCCc1nnc2c(=O)[nH]c3cc(Cl)c(Cl)cc3n12.
What is the InChIKey of 1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is QVWOBHYWTYRGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O/c1-2-3-4-11-17-18-12-13(20)16-9-5-7(14)8(15)6-10(9)19(11)12/h5-6H,2-4H2,1H3,(H,16,20).
What are the key properties of 1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 311.17 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7,8-dichloro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 10086759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).