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

C13H12N4O3S — CID 107785937

IUPAC2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
SMILESCn1[nH]c(=O)c(=O)nc1SCCOc1ccccc1C#N
InChIInChI=1S/C13H12N4O3S/c1-17-13(15-11(18)12(19)16-17)21-7-6-20-10-5-3-2-4-9(10)8-14/h2-5H,6-7H2,1H3,(H,16,19)
InChIKeyHZZBWLLDCBDWDI-UHFFFAOYSA-N
MW304.33 g/mol
LogP0.51
Rot. Bonds5

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

2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile (PubChem CID 107785937) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
PubChem CID107785937
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
SMILESCn1[nH]c(=O)c(=O)nc1SCCOc1ccccc1C#N
InChIInChI=1S/C13H12N4O3S/c1-17-13(15-11(18)12(19)16-17)21-7-6-20-10-5-3-2-4-9(10)8-14/h2-5H,6-7H2,1H3,(H,16,19)
InChIKeyHZZBWLLDCBDWDI-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile (CID 107785937) is 2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile is Cn1[nH]c(=O)c(=O)nc1SCCOc1ccccc1C#N.
What is the InChIKey of 2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile?
The InChIKey is HZZBWLLDCBDWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-17-13(15-11(18)12(19)16-17)21-7-6-20-10-5-3-2-4-9(10)8-14/h2-5H,6-7H2,1H3,(H,16,19).
What are the key properties of 2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile?
2-[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 2-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 107785937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).