5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C20H23N5O2S — CID 10092230

IUPAC5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCNCc1cc(-c2ccc3c(CNCCCO)cc4n[nH]c(=O)n4c3c2)cs1
InChIInChI=1S/C20H23N5O2S/c1-21-11-16-7-15(12-28-16)13-3-4-17-14(10-22-5-2-6-26)9-19-23-24-20(27)25(19)18(17)8-13/h3-4,7-9,12,21-22,26H,2,5-6,10-11H2,1H3,(H,24,27)
InChIKeyISJYYXFWWDBFNW-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.10
Rot. Bonds8

About 5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 10092230) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID10092230
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCNCc1cc(-c2ccc3c(CNCCCO)cc4n[nH]c(=O)n4c3c2)cs1
InChIInChI=1S/C20H23N5O2S/c1-21-11-16-7-15(12-28-16)13-3-4-17-14(10-22-5-2-6-26)9-19-23-24-20(27)25(19)18(17)8-13/h3-4,7-9,12,21-22,26H,2,5-6,10-11H2,1H3,(H,24,27)
InChIKeyISJYYXFWWDBFNW-UHFFFAOYSA-N
XLogP2.10
TPSA94.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 10092230) is 5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CNCc1cc(-c2ccc3c(CNCCCO)cc4n[nH]c(=O)n4c3c2)cs1.
What is the InChIKey of 5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is ISJYYXFWWDBFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-21-11-16-7-15(12-28-16)13-3-4-17-14(10-22-5-2-6-26)9-19-23-24-20(27)25(19)18(17)8-13/h3-4,7-9,12,21-22,26H,2,5-6,10-11H2,1H3,(H,24,27).
What are the key properties of 5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 397.50 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 10092230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).