4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane

C38H43Cl4N9O3 — CID 158075590

IUPAC4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane
SMILESCCOC(C)(OCC)OCC.Cc1ccc2nc(Cl)c(CN)nc2c1.Cc1ccc2nc(Cl)c(Cl)nc2c1.Cc1ccc2nc(Cl)c3nnc(C)n3c2c1
InChIInChI=1S/C11H9ClN4.C10H10ClN3.C9H6Cl2N2.C8H18O3/c1-6-3-4-8-9(5-6)16-7(2)14-15-11(16)10(12)13-8;1-6-2-3-7-8(4-6)13-9(5-12)10(11)14-7;1-5-2-3-6-7(4-5)13-9(11)8(10)12-6;1-5-9-8(4,10-6-2)11-7-3/h3-5H,1-2H3;2-4H,5,12H2,1H3;2-4H,1H3;5-7H2,1-4H3
InChIKeyFMIFFEZQUHILND-UHFFFAOYSA-N
MW815.63 g/mol
LogP9.61
Rot. Bonds7

About 4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane

4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane (PubChem CID 158075590) has the molecular formula C38H43Cl4N9O3 and a molecular weight of 815.63 g/mol. Its IUPAC name is 4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane.

Molecular Properties

Compound Name4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane
PubChem CID158075590
Molecular FormulaC38H43Cl4N9O3
Molecular Weight815.63 g/mol
Exact Mass813.22
IUPAC Name4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane
SMILESCCOC(C)(OCC)OCC.Cc1ccc2nc(Cl)c(CN)nc2c1.Cc1ccc2nc(Cl)c(Cl)nc2c1.Cc1ccc2nc(Cl)c3nnc(C)n3c2c1
InChIInChI=1S/C11H9ClN4.C10H10ClN3.C9H6Cl2N2.C8H18O3/c1-6-3-4-8-9(5-6)16-7(2)14-15-11(16)10(12)13-8;1-6-2-3-7-8(4-6)13-9(5-12)10(11)14-7;1-5-2-3-6-7(4-5)13-9(11)8(10)12-6;1-5-9-8(4,10-6-2)11-7-3/h3-5H,1-2H3;2-4H,5,12H2,1H3;2-4H,1H3;5-7H2,1-4H3
InChIKeyFMIFFEZQUHILND-UHFFFAOYSA-N
XLogP9.61
TPSA148.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.63
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane with MolForge

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Related Compounds

2-Chloro-6-fluoro-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxaline;2,3-dichloro-6-fluoro-7-(trifluoromethyl)quinoxaline;diethoxymethoxyethane;[6-fluoro-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-2-yl]hydrazine;7-fluoro-4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;hydrazine;1-methylpiperazine
CID 159072021
[3-Chloro-5-fluoro-6-(trifluoromethyl)quinoxalin-2-yl]hydrazine;4-chloro-6-fluoro-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;2,3-dichloro-5-fluoro-6-(trifluoromethyl)quinoxaline;diethoxymethoxyethane;6-fluoro-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;hydrazine;1-methylpiperazine
CID 159882307
[3-Chloro-7-fluoro-6-(trifluoromethyl)quinoxalin-2-yl]hydrazine;4-chloro-8-fluoro-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;2,3-dichloro-6-fluoro-7-(trifluoromethyl)quinoxaline;diethoxymethoxyethane;8-fluoro-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline;hydrazine;1-methylpiperazine
CID 162214592
2,3,6,7-Tetrachloroquinoxaline;4,7,8-trichloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3,6,7-trichloroquinoxalin-2-yl)methanamine;1,1,1-triethoxyethane
CID 157698481
(3-Chloro-7-fluoro-6-methylquinoxalin-2-yl)methanamine;4-chloro-8-fluoro-7-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;2,3-dichloro-6-fluoro-7-methylquinoxaline;diethoxymethoxyethane;8-fluoro-7-methyl-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline;hydrazine;1-methylpiperazine
CID 157721737
(3-Chloro-7-fluoro-6-methylquinoxalin-2-yl)hydrazine;4-chloro-8-fluoro-7-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;2,3-dichloro-6-fluoro-7-methylquinoxaline;diethoxymethoxyethane;8-fluoro-7-methyl-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline;hydrazine;1-methylpiperazine
CID 157939899
4-Chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane
CID 158412540
(3-Chloro-5-fluoro-6-methylquinoxalin-2-yl)methanamine;4-chloro-6-fluoro-7-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;2,3-dichloro-5-fluoro-6-methylquinoxaline;diethoxymethoxyethane;6-fluoro-7-methyl-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline;hydrazine;1-methylpiperazine
CID 158985477
2-Chloro-6-fluoro-7-methyl-3-(4-methylpiperazin-1-yl)quinoxaline;2,3-dichloro-6-fluoro-7-methylquinoxaline;diethoxymethoxyethane;[6-fluoro-7-methyl-3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]methanamine;7-fluoro-8-methyl-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline;hydrazine;1-methylpiperazine
CID 159836350
4-Chloro-8-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-fluoroquinoxalin-2-yl)methanamine;2,3-dichloro-6-fluoroquinoxaline;1,1,1-triethoxyethane
CID 160325187

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane?
The IUPAC name of 4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane (CID 158075590) is 4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane.
What is the SMILES notation for 4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane?
The canonical SMILES for 4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane is CCOC(C)(OCC)OCC.Cc1ccc2nc(Cl)c(CN)nc2c1.Cc1ccc2nc(Cl)c(Cl)nc2c1.Cc1ccc2nc(Cl)c3nnc(C)n3c2c1.
What is the InChIKey of 4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane?
The InChIKey is FMIFFEZQUHILND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4.C10H10ClN3.C9H6Cl2N2.C8H18O3/c1-6-3-4-8-9(5-6)16-7(2)14-15-11(16)10(12)13-8;1-6-2-3-7-8(4-6)13-9(5-12)10(11)14-7;1-5-2-3-6-7(4-5)13-9(11)8(10)12-6;1-5-9-8(4,10-6-2)11-7-3/h3-5H,1-2H3;2-4H,5,12H2,1H3;2-4H,1H3;5-7H2,1-4H3.
What are the key properties of 4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane?
4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane has a molecular weight of 815.63 g/mol, XLogP of 9.61, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloro-7-methylquinoxalin-2-yl)methanamine;2,3-dichloro-6-methylquinoxaline;1,1,1-triethoxyethane is sourced from PubChem (CID 158075590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).