5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline

C24H30N6O — CID 21478559

IUPAC5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCOc1ccccc1N1CCN(CCCN2Cc3nnc(C)n3-c3ccccc32)CC1
InChIInChI=1S/C24H30N6O/c1-19-25-26-24-18-29(20-8-3-4-9-21(20)30(19)24)13-7-12-27-14-16-28(17-15-27)22-10-5-6-11-23(22)31-2/h3-6,8-11H,7,12-18H2,1-2H3
InChIKeyBISZKVCALCFWMD-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.12
Rot. Bonds6

About 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline

5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 21478559) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID21478559
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCOc1ccccc1N1CCN(CCCN2Cc3nnc(C)n3-c3ccccc32)CC1
InChIInChI=1S/C24H30N6O/c1-19-25-26-24-18-29(20-8-3-4-9-21(20)30(19)24)13-7-12-27-14-16-28(17-15-27)22-10-5-6-11-23(22)31-2/h3-6,8-11H,7,12-18H2,1-2H3
InChIKeyBISZKVCALCFWMD-UHFFFAOYSA-N
XLogP3.12
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 21478559) is 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline is COc1ccccc1N1CCN(CCCN2Cc3nnc(C)n3-c3ccccc32)CC1.
What is the InChIKey of 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is BISZKVCALCFWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-19-25-26-24-18-29(20-8-3-4-9-21(20)30(19)24)13-7-12-27-14-16-28(17-15-27)22-10-5-6-11-23(22)31-2/h3-6,8-11H,7,12-18H2,1-2H3.
What are the key properties of 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 418.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 21478559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).