4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane

C35H37Cl4N9O3 — CID 158412540

IUPAC4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane
SMILESCCOC(C)(OCC)OCC.Cc1nnc2c(Cl)nc3ccccc3n12.Clc1nc2ccccc2nc1Cl.NCc1nc2ccccc2nc1Cl
InChIInChI=1S/C10H7ClN4.C9H8ClN3.C8H4Cl2N2.C8H18O3/c1-6-13-14-10-9(11)12-7-4-2-3-5-8(7)15(6)10;10-9-8(5-11)12-6-3-1-2-4-7(6)13-9;9-7-8(10)12-6-4-2-1-3-5(6)11-7;1-5-9-8(4,10-6-2)11-7-3/h2-5H,1H3;1-4H,5,11H2;1-4H;5-7H2,1-4H3
InChIKeyGZMJININZDKLKB-UHFFFAOYSA-N
MW773.55 g/mol
LogP8.69
Rot. Bonds7

About 4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane

4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane (PubChem CID 158412540) has the molecular formula C35H37Cl4N9O3 and a molecular weight of 773.55 g/mol. Its IUPAC name is 4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane.

Molecular Properties

Compound Name4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane
PubChem CID158412540
Molecular FormulaC35H37Cl4N9O3
Molecular Weight773.55 g/mol
Exact Mass771.18
IUPAC Name4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane
SMILESCCOC(C)(OCC)OCC.Cc1nnc2c(Cl)nc3ccccc3n12.Clc1nc2ccccc2nc1Cl.NCc1nc2ccccc2nc1Cl
InChIInChI=1S/C10H7ClN4.C9H8ClN3.C8H4Cl2N2.C8H18O3/c1-6-13-14-10-9(11)12-7-4-2-3-5-8(7)15(6)10;10-9-8(5-11)12-6-3-1-2-4-7(6)13-9;9-7-8(10)12-6-4-2-1-3-5(6)11-7;1-5-9-8(4,10-6-2)11-7-3/h2-5H,1H3;1-4H,5,11H2;1-4H;5-7H2,1-4H3
InChIKeyGZMJININZDKLKB-UHFFFAOYSA-N
XLogP8.69
TPSA148.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.55
LogP ≤ 58.69
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-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane with MolForge

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Related Compounds

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
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
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-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane?
The IUPAC name of 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) is 4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane.
What is the SMILES notation for 4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane?
The canonical SMILES for 4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane is CCOC(C)(OCC)OCC.Cc1nnc2c(Cl)nc3ccccc3n12.Clc1nc2ccccc2nc1Cl.NCc1nc2ccccc2nc1Cl.
What is the InChIKey of 4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane?
The InChIKey is GZMJININZDKLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4.C9H8ClN3.C8H4Cl2N2.C8H18O3/c1-6-13-14-10-9(11)12-7-4-2-3-5-8(7)15(6)10;10-9-8(5-11)12-6-3-1-2-4-7(6)13-9;9-7-8(10)12-6-4-2-1-3-5(6)11-7;1-5-9-8(4,10-6-2)11-7-3/h2-5H,1H3;1-4H,5,11H2;1-4H;5-7H2,1-4H3.
What are the key properties of 4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane?
4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane has a molecular weight of 773.55 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxaline;(3-chloroquinoxalin-2-yl)methanamine;2,3-dichloroquinoxaline;1,1,1-triethoxyethane is sourced from PubChem (CID 158412540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).