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

C19H21N5OS — CID 10316905

IUPAC5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCNCCN(C)Cc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C19H21N5OS/c1-20-6-7-23(2)11-15-10-18-21-22-19(25)24(18)17-9-13(3-4-16(15)17)14-5-8-26-12-14/h3-5,8-10,12,20H,6-7,11H2,1-2H3,(H,22,25)
InChIKeyMWWPHDGGABPRER-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.56
Rot. Bonds6

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

5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 10316905) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID10316905
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESCNCCN(C)Cc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12
InChIInChI=1S/C19H21N5OS/c1-20-6-7-23(2)11-15-10-18-21-22-19(25)24(18)17-9-13(3-4-16(15)17)14-5-8-26-12-14/h3-5,8-10,12,20H,6-7,11H2,1-2H3,(H,22,25)
InChIKeyMWWPHDGGABPRER-UHFFFAOYSA-N
XLogP2.56
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 10316905) is 5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is CNCCN(C)Cc1cc2n[nH]c(=O)n2c2cc(-c3ccsc3)ccc12.
What is the InChIKey of 5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is MWWPHDGGABPRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-20-6-7-23(2)11-15-10-18-21-22-19(25)24(18)17-9-13(3-4-16(15)17)14-5-8-26-12-14/h3-5,8-10,12,20H,6-7,11H2,1-2H3,(H,22,25).
What are the key properties of 5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 367.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl-[2-(methylamino)ethyl]amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 10316905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).