5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C20H20N4O3S — CID 69453632

IUPAC5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(CO)c3ccc(-c4csc(CN5CCOCC5)c4)cc3n12
InChIInChI=1S/C20H20N4O3S/c25-11-14-9-19-21-22-20(26)24(19)18-8-13(1-2-17(14)18)15-7-16(28-12-15)10-23-3-5-27-6-4-23/h1-2,7-9,12,25H,3-6,10-11H2,(H,22,26)
InChIKeyXGEPVVKEPTVUAM-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.23
Rot. Bonds4

About 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69453632) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69453632
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(CO)c3ccc(-c4csc(CN5CCOCC5)c4)cc3n12
InChIInChI=1S/C20H20N4O3S/c25-11-14-9-19-21-22-20(26)24(19)18-8-13(1-2-17(14)18)15-7-16(28-12-15)10-23-3-5-27-6-4-23/h1-2,7-9,12,25H,3-6,10-11H2,(H,22,26)
InChIKeyXGEPVVKEPTVUAM-UHFFFAOYSA-N
XLogP2.23
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69456996
7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
CID 91379739
8-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4-methoxyphenyl]-7-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69452076
6-(hydroxymethyl)-4-(2-hydroxyphenyl)-9-[4-(morpholin-4-ylmethyl)phenyl]-2H-benzo[h]isoquinolin-1-one
CID 57455500
2-amino-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-N-pyridin-4-ylpyridine-3-carboxamide
CID 71061217
4-amino-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile;1,2,3-trimethoxybenzene
CID 174445259
4-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]benzoic acid
CID 169273270
3-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117463545
6-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one
CID 131960408
5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402641
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 9143979
5-methyl-7-(morpholin-4-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 83026459

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69453632) is 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is O=c1[nH]nc2cc(CO)c3ccc(-c4csc(CN5CCOCC5)c4)cc3n12.
What is the InChIKey of 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is XGEPVVKEPTVUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-11-14-9-19-21-22-20(26)24(19)18-8-13(1-2-17(14)18)15-7-16(28-12-15)10-23-3-5-27-6-4-23/h1-2,7-9,12,25H,3-6,10-11H2,(H,22,26).
What are the key properties of 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 396.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-8-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69453632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).