2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione

C12H14N4O2S2 — CID 54094897

IUPAC2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione
SMILESCSC(CSc1nc(=O)c(=O)[nH]n1C)c1ccccn1
InChIInChI=1S/C12H14N4O2S2/c1-16-12(14-10(17)11(18)15-16)20-7-9(19-2)8-5-3-4-6-13-8/h3-6,9H,7H2,1-2H3,(H,15,18)
InChIKeyPQKZQFOSTDVFLF-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.06
Rot. Bonds5

About 2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione

2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 54094897) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione
PubChem CID54094897
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC Name2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione
SMILESCSC(CSc1nc(=O)c(=O)[nH]n1C)c1ccccn1
InChIInChI=1S/C12H14N4O2S2/c1-16-12(14-10(17)11(18)15-16)20-7-9(19-2)8-5-3-4-6-13-8/h3-6,9H,7H2,1-2H3,(H,15,18)
InChIKeyPQKZQFOSTDVFLF-UHFFFAOYSA-N
XLogP1.06
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

3-[(2-chloro-3-pyridinyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001415
3-[2-amino-2-(2-methoxyphenyl)ethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784548
3-(3-bromo-2-hydroxypropyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785548
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417
2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107784536
4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
CID 107785941
3-(2-ethyl-2-hydroxybutyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786279
2-methyl-3-[2-(methylaminomethyl)phenyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107783333
2-(2-methoxy-1-methylsulfanylethyl)pyridine
CID 146229579
3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783707
2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107785267
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785790

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione (CID 54094897) is 2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione is CSC(CSc1nc(=O)c(=O)[nH]n1C)c1ccccn1.
What is the InChIKey of 2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is PQKZQFOSTDVFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S2/c1-16-12(14-10(17)11(18)15-16)20-7-9(19-2)8-5-3-4-6-13-8/h3-6,9H,7H2,1-2H3,(H,15,18).
What are the key properties of 2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 310.40 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylsulfanyl-2-pyridin-2-ylethyl)sulfanyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 54094897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).