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

C10H8N4O4S — CID 107782711

IUPAC6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cccc(C(=O)O)n1
InChIInChI=1S/C10H8N4O4S/c1-14-10(12-7(15)8(16)13-14)19-6-4-2-3-5(11-6)9(17)18/h2-4H,1H3,(H,13,16)(H,17,18)
InChIKeyICZKYDXENQPZDL-UHFFFAOYSA-N
MW280.26 g/mol
LogP-0.29
Rot. Bonds3

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

6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid (PubChem CID 107782711) has the molecular formula C10H8N4O4S and a molecular weight of 280.26 g/mol. Its IUPAC name is 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid
PubChem CID107782711
Molecular FormulaC10H8N4O4S
Molecular Weight280.26 g/mol
Exact Mass280.03
IUPAC Name6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cccc(C(=O)O)n1
InChIInChI=1S/C10H8N4O4S/c1-14-10(12-7(15)8(16)13-14)19-6-4-2-3-5(11-6)9(17)18/h2-4H,1H3,(H,13,16)(H,17,18)
InChIKeyICZKYDXENQPZDL-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 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-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-carboxylic acid
CID 114001047
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001460
3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783707
2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
CID 107785676
3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786185
6-(1-cyclopropyltetrazol-5-yl)sulfanylpyridine-2-carboxylic acid
CID 62240584
6-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-2-carboxylic acid
CID 62239570
2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107786103
6-(4-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylic acid
CID 62269247
6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 62240073
3-[(1R,2R)-2-hydroxycyclohexyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786268

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid (CID 107782711) is 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid is Cn1[nH]c(=O)c(=O)nc1Sc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid?
The InChIKey is ICZKYDXENQPZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S/c1-14-10(12-7(15)8(16)13-14)19-6-4-2-3-5(11-6)9(17)18/h2-4H,1H3,(H,13,16)(H,17,18).
What are the key properties of 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid?
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-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 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 107782711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).