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

C10H7N5O2S — CID 114001443

IUPAC2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(C#N)ccn1
InChIInChI=1S/C10H7N5O2S/c1-15-10(13-8(16)9(17)14-15)18-7-4-6(5-11)2-3-12-7/h2-4H,1H3,(H,14,17)
InChIKeyLRZWWMAQPNHYLK-UHFFFAOYSA-N
MW261.27 g/mol
LogP-0.11
Rot. Bonds2

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

2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile (PubChem CID 114001443) has the molecular formula C10H7N5O2S and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
PubChem CID114001443
Molecular FormulaC10H7N5O2S
Molecular Weight261.27 g/mol
Exact Mass261.03
IUPAC Name2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(C#N)ccn1
InChIInChI=1S/C10H7N5O2S/c1-15-10(13-8(16)9(17)14-15)18-7-4-6(5-11)2-3-12-7/h2-4H,1H3,(H,14,17)
InChIKeyLRZWWMAQPNHYLK-UHFFFAOYSA-N
XLogP-0.11
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 107785888
3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 107785716
4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
CID 107785941
3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785726
2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
CID 107785676
2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107785258
1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile
CID 107785914
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
2-methyl-3-(3-oxocyclopenten-1-yl)sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107786103
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboximidamide
CID 107786027
3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785615
3-(2-amino-5-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785248

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile (CID 114001443) is 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile is Cn1[nH]c(=O)c(=O)nc1Sc1cc(C#N)ccn1.
What is the InChIKey of 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile?
The InChIKey is LRZWWMAQPNHYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2S/c1-15-10(13-8(16)9(17)14-15)18-7-4-6(5-11)2-3-12-7/h2-4H,1H3,(H,14,17).
What are the key properties of 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile?
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile has a molecular weight of 261.27 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile is sourced from PubChem (CID 114001443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).