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

C15H11N3O2S — CID 58902643

IUPAC5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(CO)c3ccc(-c4ccsc4)cc3n12
InChIInChI=1S/C15H11N3O2S/c19-7-11-6-14-16-17-15(20)18(14)13-5-9(1-2-12(11)13)10-3-4-21-8-10/h1-6,8,19H,7H2,(H,17,20)
InChIKeyGHELUKRNYNNBSM-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.40
Rot. Bonds2

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

5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 58902643) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID58902643
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(CO)c3ccc(-c4ccsc4)cc3n12
InChIInChI=1S/C15H11N3O2S/c19-7-11-6-14-16-17-15(20)18(14)13-5-9(1-2-12(11)13)10-3-4-21-8-10/h1-6,8,19H,7H2,(H,17,20)
InChIKeyGHELUKRNYNNBSM-UHFFFAOYSA-N
XLogP2.40
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 57345537
5-amino-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69452237
5-methyl-8-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 10266513
5-methyl-8-(thiophen-2-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865545
5-(methoxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 58902644
5-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69452226
4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 10040274
5-[(3-hydroxypropylamino)methyl]-8-[5-(methylaminomethyl)thiophen-3-yl]-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 10092230
1-oxo-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinoline-5-carboxylic acid
CID 10425565
4-amino-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 10468980
5-{[2-(dimethylamino)ethoxy]methyl}-8-thien-3-yl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 58902659
5-[[2,3-dihydroxypropyl(methyl)amino]methyl]-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69452008

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 58902643) is 5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is O=c1[nH]nc2cc(CO)c3ccc(-c4ccsc4)cc3n12.
What is the InChIKey of 5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is GHELUKRNYNNBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-7-11-6-14-16-17-15(20)18(14)13-5-9(1-2-12(11)13)10-3-4-21-8-10/h1-6,8,19H,7H2,(H,17,20).
What are the key properties of 5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 297.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-8-thiophen-3-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 58902643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).