2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid

C11H10N4O4S — CID 61301283

IUPAC2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCn1nc(Sc2cc(C(=O)O)ccn2)c(=O)n(C)c1=O
InChIInChI=1S/C11H10N4O4S/c1-14-9(16)8(13-15(2)11(14)19)20-7-5-6(10(17)18)3-4-12-7/h3-5H,1-2H3,(H,17,18)
InChIKeyMDTNXGNTFYFSNU-UHFFFAOYSA-N
MW294.29 g/mol
LogP-0.28
Rot. Bonds3

About 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid

2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid (PubChem CID 61301283) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid
PubChem CID61301283
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCn1nc(Sc2cc(C(=O)O)ccn2)c(=O)n(C)c1=O
InChIInChI=1S/C11H10N4O4S/c1-14-9(16)8(13-15(2)11(14)19)20-7-5-6(10(17)18)3-4-12-7/h3-5H,1-2H3,(H,17,18)
InChIKeyMDTNXGNTFYFSNU-UHFFFAOYSA-N
XLogP-0.28
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid (CID 61301283) is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid is Cn1nc(Sc2cc(C(=O)O)ccn2)c(=O)n(C)c1=O.
What is the InChIKey of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid?
The InChIKey is MDTNXGNTFYFSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c1-14-9(16)8(13-15(2)11(14)19)20-7-5-6(10(17)18)3-4-12-7/h3-5H,1-2H3,(H,17,18).
What are the key properties of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid?
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid has a molecular weight of 294.29 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 61301283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).