4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline

C24H17ClN4O — CID 42599954

IUPAC4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCOc1ccc(-c2nnc3c(/C=C/c4ccc(Cl)cc4)nc4ccccc4n23)cc1
InChIInChI=1S/C24H17ClN4O/c1-30-19-13-9-17(10-14-19)23-27-28-24-21(15-8-16-6-11-18(25)12-7-16)26-20-4-2-3-5-22(20)29(23)24/h2-15H,1H3/b15-8+
InChIKeyLTZDBBUZMCRQPL-OVCLIPMQSA-N
MW412.88 g/mol
LogP5.78
Rot. Bonds4

About 4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline

4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 42599954) has the molecular formula C24H17ClN4O and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID42599954
Molecular FormulaC24H17ClN4O
Molecular Weight412.88 g/mol
Exact Mass412.11
IUPAC Name4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCOc1ccc(-c2nnc3c(/C=C/c4ccc(Cl)cc4)nc4ccccc4n23)cc1
InChIInChI=1S/C24H17ClN4O/c1-30-19-13-9-17(10-14-19)23-27-28-24-21(15-8-16-6-11-18(25)12-7-16)26-20-4-2-3-5-22(20)29(23)24/h2-15H,1H3/b15-8+
InChIKeyLTZDBBUZMCRQPL-OVCLIPMQSA-N
XLogP5.78
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline (CID 42599954) is 4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline is COc1ccc(-c2nnc3c(/C=C/c4ccc(Cl)cc4)nc4ccccc4n23)cc1.
What is the InChIKey of 4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is LTZDBBUZMCRQPL-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H17ClN4O/c1-30-19-13-9-17(10-14-19)23-27-28-24-21(15-8-16-6-11-18(25)12-7-16)26-20-4-2-3-5-22(20)29(23)24/h2-15H,1H3/b15-8+.
What are the key properties of 4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 412.88 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-chlorophenyl)ethenyl]-1-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 42599954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).