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

C10H8N4O4S — CID 114001047

IUPAC3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cnccc1C(=O)O
InChIInChI=1S/C10H8N4O4S/c1-14-10(12-7(15)8(16)13-14)19-6-4-11-3-2-5(6)9(17)18/h2-4H,1H3,(H,13,16)(H,17,18)
InChIKeyVQAFDSSOLWEDFM-UHFFFAOYSA-N
MW280.26 g/mol
LogP-0.29
Rot. Bonds3

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

3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid (PubChem CID 114001047) has the molecular formula C10H8N4O4S and a molecular weight of 280.26 g/mol. Its IUPAC name is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid
PubChem CID114001047
Molecular FormulaC10H8N4O4S
Molecular Weight280.26 g/mol
Exact Mass280.03
IUPAC Name3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cnccc1C(=O)O
InChIInChI=1S/C10H8N4O4S/c1-14-10(12-7(15)8(16)13-14)19-6-4-11-3-2-5(6)9(17)18/h2-4H,1H3,(H,13,16)(H,17,18)
InChIKeyVQAFDSSOLWEDFM-UHFFFAOYSA-N
XLogP-0.29
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboximidamide
CID 107786051
3-(1-methylimidazol-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114288969
4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide
CID 107785632
3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783560
3-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001159
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
3-(1H-imidazol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 107779217
2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde
CID 107783022
3-naphthalen-2-ylsulfanylpyridine-4-carboxylic acid
CID 114289004
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]butanoic acid
CID 107782806
3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide
CID 107785681
3-[(3-methyl-2-pyridinyl)sulfanyl]pyridine-4-carboxylic acid
CID 175595253

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid (CID 114001047) is 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid is Cn1[nH]c(=O)c(=O)nc1Sc1cnccc1C(=O)O.
What is the InChIKey of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The InChIKey is VQAFDSSOLWEDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S/c1-14-10(12-7(15)8(16)13-14)19-6-4-11-3-2-5(6)9(17)18/h2-4H,1H3,(H,13,16)(H,17,18).
What are the key properties of 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid?
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid has a molecular weight of 280.26 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114001047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).