5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C22H23N5O — CID 10429435

IUPAC5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCc1cc2n[nH]c(=O)n2c2cc(-c3cccc(CN4CCNCC4)c3)ccc12
InChIInChI=1S/C22H23N5O/c1-15-11-21-24-25-22(28)27(21)20-13-18(5-6-19(15)20)17-4-2-3-16(12-17)14-26-9-7-23-8-10-26/h2-6,11-13,23H,7-10,14H2,1H3,(H,25,28)
InChIKeyXKYDSGQTSKYYNE-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.56
Rot. Bonds3

About 5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 10429435) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID10429435
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCc1cc2n[nH]c(=O)n2c2cc(-c3cccc(CN4CCNCC4)c3)ccc12
InChIInChI=1S/C22H23N5O/c1-15-11-21-24-25-22(28)27(21)20-13-18(5-6-19(15)20)17-4-2-3-16(12-17)14-26-9-7-23-8-10-26/h2-6,11-13,23H,7-10,14H2,1H3,(H,25,28)
InChIKeyXKYDSGQTSKYYNE-UHFFFAOYSA-N
XLogP2.56
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 10429435) is 5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is Cc1cc2n[nH]c(=O)n2c2cc(-c3cccc(CN4CCNCC4)c3)ccc12.
What is the InChIKey of 5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is XKYDSGQTSKYYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-15-11-21-24-25-22(28)27(21)20-13-18(5-6-19(15)20)17-4-2-3-16(12-17)14-26-9-7-23-8-10-26/h2-6,11-13,23H,7-10,14H2,1H3,(H,25,28).
What are the key properties of 5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 373.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8-[3-(piperazin-1-ylmethyl)phenyl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 10429435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).