5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid

C13H11N3O5S — CID 90725529

IUPAC5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N(Cc1cccs1)CN2
InChIInChI=1S/C13H11N3O5S/c17-10-8(13(20)21)5-16-9(11(10)18)12(19)15(6-14-16)4-7-2-1-3-22-7/h1-3,5,14,18H,4,6H2,(H,20,21)
InChIKeyYCFXTQKCUMPTRF-UHFFFAOYSA-N
MW321.31 g/mol
LogP0.47
Rot. Bonds3

About 5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid

5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (PubChem CID 90725529) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is 5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
PubChem CID90725529
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Name5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N(Cc1cccs1)CN2
InChIInChI=1S/C13H11N3O5S/c17-10-8(13(20)21)5-16-9(11(10)18)12(19)15(6-14-16)4-7-2-1-3-22-7/h1-3,5,14,18H,4,6H2,(H,20,21)
InChIKeyYCFXTQKCUMPTRF-UHFFFAOYSA-N
XLogP0.47
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The IUPAC name of 5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid (CID 90725529) is 5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The canonical SMILES for 5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is O=C(O)c1cn2c(c(O)c1=O)C(=O)N(Cc1cccs1)CN2.
What is the InChIKey of 5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
The InChIKey is YCFXTQKCUMPTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c17-10-8(13(20)21)5-16-9(11(10)18)12(19)15(6-14-16)4-7-2-1-3-22-7/h1-3,5,14,18H,4,6H2,(H,20,21).
What are the key properties of 5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid?
5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid has a molecular weight of 321.31 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,6-dioxo-3-(thiophen-2-ylmethyl)-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxylic acid is sourced from PubChem (CID 90725529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).