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

C13H12N4O3S — CID 107785941

IUPAC4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
SMILESCn1[nH]c(=O)c(=O)nc1SCCOc1ccc(C#N)cc1
InChIInChI=1S/C13H12N4O3S/c1-17-13(15-11(18)12(19)16-17)21-7-6-20-10-4-2-9(8-14)3-5-10/h2-5H,6-7H2,1H3,(H,16,19)
InChIKeyGIAKLOHAPMRRKO-UHFFFAOYSA-N
MW304.33 g/mol
LogP0.51
Rot. Bonds5

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

4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile (PubChem CID 107785941) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
PubChem CID107785941
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
SMILESCn1[nH]c(=O)c(=O)nc1SCCOc1ccc(C#N)cc1
InChIInChI=1S/C13H12N4O3S/c1-17-13(15-11(18)12(19)16-17)21-7-6-20-10-4-2-9(8-14)3-5-10/h2-5H,6-7H2,1H3,(H,16,19)
InChIKeyGIAKLOHAPMRRKO-UHFFFAOYSA-N
XLogP0.51
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

4-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 47106415
4-[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 17482311
3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785803
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 114001443
4-[3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]benzonitrile
CID 104588387
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417
4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethoxy]benzonitrile
CID 17482304
4-[2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzonitrile
CID 63271308
4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile
CID 41380345
4-(2-propylsulfanylethoxy)benzonitrile
CID 43290089
2-methyl-3-(2-oxobutylsulfanyl)-1H-1,2,4-triazine-5,6-dione
CID 107786291
4-[2-(2-methylquinazolin-4-yl)sulfanylethoxy]benzonitrile
CID 112774810

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile (CID 107785941) is 4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile is Cn1[nH]c(=O)c(=O)nc1SCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile?
The InChIKey is GIAKLOHAPMRRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-17-13(15-11(18)12(19)16-17)21-7-6-20-10-4-2-9(8-14)3-5-10/h2-5H,6-7H2,1H3,(H,16,19).
What are the key properties of 4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile?
4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile has a molecular weight of 304.33 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 107785941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).