1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine

C22H24ClN5O — CID 90030050

IUPAC1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine
SMILESCCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C(C)N)cc4n23)c1
InChIInChI=1S/C22H24ClN5O/c1-4-5-10-29-16-7-8-18(23)17(12-16)22-27-26-21-14(3)25-19-9-6-15(13(2)24)11-20(19)28(21)22/h6-9,11-13H,4-5,10,24H2,1-3H3
InChIKeyWWMZGRUQTMPPLO-UHFFFAOYSA-N
MW409.92 g/mol
LogP5.10
Rot. Bonds6

About 1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine

1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine (PubChem CID 90030050) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine
PubChem CID90030050
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine
SMILESCCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C(C)N)cc4n23)c1
InChIInChI=1S/C22H24ClN5O/c1-4-5-10-29-16-7-8-18(23)17(12-16)22-27-26-21-14(3)25-19-9-6-15(13(2)24)11-20(19)28(21)22/h6-9,11-13H,4-5,10,24H2,1-3H3
InChIKeyWWMZGRUQTMPPLO-UHFFFAOYSA-N
XLogP5.10
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine?
The IUPAC name of 1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine (CID 90030050) is 1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine.
What is the SMILES notation for 1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine?
The canonical SMILES for 1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine is CCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C(C)N)cc4n23)c1.
What is the InChIKey of 1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine?
The InChIKey is WWMZGRUQTMPPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c1-4-5-10-29-16-7-8-18(23)17(12-16)22-27-26-21-14(3)25-19-9-6-15(13(2)24)11-20(19)28(21)22/h6-9,11-13H,4-5,10,24H2,1-3H3.
What are the key properties of 1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine?
1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine has a molecular weight of 409.92 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-butoxy-2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]ethanamine is sourced from PubChem (CID 90030050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).