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

C15H11N3O2S — CID 10040274

IUPAC4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2c(CO)cc3ccc(-c4cccs4)cc3n12
InChIInChI=1S/C15H11N3O2S/c19-8-11-6-9-3-4-10(13-2-1-5-21-13)7-12(9)18-14(11)16-17-15(18)20/h1-7,19H,8H2,(H,17,20)
InChIKeyMMMAUNAGFRKDPU-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.40
Rot. Bonds2

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

4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 10040274) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID10040274
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2c(CO)cc3ccc(-c4cccs4)cc3n12
InChIInChI=1S/C15H11N3O2S/c19-8-11-6-9-3-4-10(13-2-1-5-21-13)7-12(9)18-14(11)16-17-15(18)20/h1-7,19H,8H2,(H,17,20)
InChIKeyMMMAUNAGFRKDPU-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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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 10040274) is 4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is O=c1[nH]nc2c(CO)cc3ccc(-c4cccs4)cc3n12.
What is the InChIKey of 4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is MMMAUNAGFRKDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-8-11-6-9-3-4-10(13-2-1-5-21-13)7-12(9)18-14(11)16-17-15(18)20/h1-7,19H,8H2,(H,17,20).
What are the key properties of 4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
4-(hydroxymethyl)-8-thiophen-2-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 4-(hydroxymethyl)-8-thiophen-2-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 10040274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).